6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
C131H118F3N19O13S4 — CID 158486234
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
SMILESCc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)NC5CC5)sc4-c4ccccc43)cc2)CC1.O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3C(F)(F)F)cn1)CC2.O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCC3)cc1)CC2.O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cc1)CC2
InChIInChI=1S/C37H36N4O4S.C33H31N5O3S.C32H29N5O3S.C29H22F3N5O3S/c1-23-6-2-3-7-29(23)37(45)40-19-16-24(17-20-40)34(42)38-27-12-10-25(11-13-27)36(44)41-21-18-26-22-32(35(43)39-28-14-15-28)46-33(26)30-8-4-5-9-31(30)41;39-31(26-7-5-16-34-30(26)37-17-3-4-18-37)35-23-11-9-21(10-12-23)33(41)38-19-15-22-20-28(32(40)36-24-13-14-24)42-29(22)25-6-1-2-8-27(25)38;38-30(25-6-3-15-33-29(25)36-16-4-17-36)34-22-10-8-20(9-11-22)32(40)37-18-14-21-19-27(31(39)35-23-12-13-23)41-28(21)24-5-1-2-7-26(24)37;30-29(31,32)25-20(5-3-12-33-25)26(38)36-18-9-10-21(34-15-18)28(40)37-13-11-16-14-23(27(39)35-17-7-8-17)41-24(16)19-4-1-2-6-22(19)37/h2-13,22,24,28H,14-21H2,1H3,(H,38,42)(H,39,43);1-2,5-12,16,20,24H,3-4,13-15,17-19H2,(H,35,39)(H,36,40);1-3,5-11,15,19,23H,4,12-14,16-18H2,(H,34,38)(H,35,39);1-6,9-10,12,14-15,17H,7-8,11,13H2,(H,35,39)(H,36,38)
InChIKeyHIDBXEROOITFNS-UHFFFAOYSA-N
MW2351.77 g/mol
LogP23.01
Rot. Bonds23
About 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (PubChem CID 158486234) has the molecular formula C131H118F3N19O13S4 and a molecular weight of 2351.77 g/mol. Its IUPAC name is 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
Molecular Properties
| Compound Name | 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide |
|---|---|
| PubChem CID | 158486234 |
| Molecular Formula | C131H118F3N19O13S4 |
| Molecular Weight | 2351.77 g/mol |
| Exact Mass | 2349.80 |
| IUPAC Name | 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide |
| SMILES | Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)NC5CC5)sc4-c4ccccc43)cc2)CC1.O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3C(F)(F)F)cn1)CC2.O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCC3)cc1)CC2.O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cc1)CC2 |
| InChI | InChI=1S/C37H36N4O4S.C33H31N5O3S.C32H29N5O3S.C29H22F3N5O3S/c1-23-6-2-3-7-29(23)37(45)40-19-16-24(17-20-40)34(42)38-27-12-10-25(11-13-27)36(44)41-21-18-26-22-32(35(43)39-28-14-15-28)46-33(26)30-8-4-5-9-31(30)41;39-31(26-7-5-16-34-30(26)37-17-3-4-18-37)35-23-11-9-21(10-12-23)33(41)38-19-15-22-20-28(32(40)36-24-13-14-24)42-29(22)25-6-1-2-8-27(25)38;38-30(25-6-3-15-33-29(25)36-16-4-17-36)34-22-10-8-20(9-11-22)32(40)37-18-14-21-19-27(31(39)35-23-12-13-23)41-28(21)24-5-1-2-7-26(24)37;30-29(31,32)25-20(5-3-12-33-25)26(38)36-18-9-10-21(34-15-18)28(40)37-13-11-16-14-23(27(39)35-17-7-8-17)41-24(16)19-4-1-2-6-22(19)37/h2-13,22,24,28H,14-21H2,1H3,(H,38,42)(H,39,43);1-2,5-12,16,20,24H,3-4,13-15,17-19H2,(H,35,39)(H,36,40);1-3,5-11,15,19,23H,4,12-14,16-18H2,(H,34,38)(H,35,39);1-6,9-10,12,14-15,17H,7-8,11,13H2,(H,35,39)(H,36,38) |
| InChIKey | HIDBXEROOITFNS-UHFFFAOYSA-N |
| XLogP | 23.01 |
| TPSA | 392.39 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 170 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2351.77 |
| LogP ≤ 5 | 23.01 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The IUPAC name of 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide (CID 158486234) is 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide.
What is the SMILES notation for 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The canonical SMILES for 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc(C(=O)N3CCc4cc(C(=O)NC5CC5)sc4-c4ccccc43)cc2)CC1.O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3C(F)(F)F)cn1)CC2.O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCC3)cc1)CC2.O=C(NC1CC1)c1cc2c(s1)-c1ccccc1N(C(=O)c1ccc(NC(=O)c3cccnc3N3CCCC3)cc1)CC2.
What is the InChIKey of 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
The InChIKey is HIDBXEROOITFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O4S.C33H31N5O3S.C32H29N5O3S.C29H22F3N5O3S/c1-23-6-2-3-7-29(23)37(45)40-19-16-24(17-20-40)34(42)38-27-12-10-25(11-13-27)36(44)41-21-18-26-22-32(35(43)39-28-14-15-28)46-33(26)30-8-4-5-9-31(30)41;39-31(26-7-5-16-34-30(26)37-17-3-4-18-37)35-23-11-9-21(10-12-23)33(41)38-19-15-22-20-28(32(40)36-24-13-14-24)42-29(22)25-6-1-2-8-27(25)38;38-30(25-6-3-15-33-29(25)36-16-4-17-36)34-22-10-8-20(9-11-22)32(40)37-18-14-21-19-27(31(39)35-23-12-13-23)41-28(21)24-5-1-2-7-26(24)37;30-29(31,32)25-20(5-3-12-33-25)26(38)36-18-9-10-21(34-15-18)28(40)37-13-11-16-14-23(27(39)35-17-7-8-17)41-24(16)19-4-1-2-6-22(19)37/h2-13,22,24,28H,14-21H2,1H3,(H,38,42)(H,39,43);1-2,5-12,16,20,24H,3-4,13-15,17-19H2,(H,35,39)(H,36,40);1-3,5-11,15,19,23H,4,12-14,16-18H2,(H,34,38)(H,35,39);1-6,9-10,12,14-15,17H,7-8,11,13H2,(H,35,39)(H,36,38).
What are the key properties of 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide?
6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide has a molecular weight of 2351.77 g/mol, XLogP of 23.01, 23 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[2-(azetidin-1-yl)pyridine-3-carbonyl]amino]benzoyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[[1-(2-methylbenzoyl)piperidine-4-carbonyl]amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[4-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]benzoyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide;N-cyclopropyl-6-[5-[[2-(trifluoromethyl)pyridine-3-carbonyl]amino]pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide is sourced from PubChem (CID 158486234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158486234 — identifiers, structure, computed properties (public domain)
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