7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C97H83FN20O10S3 — CID 157316906

About 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 157316906) has the molecular formula C97H83FN20O10S3 and a molecular weight of 1804.06 g/mol. Its IUPAC name is 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 157316906
• Molecular Formula: C97H83FN20O10S3
• Molecular Weight: 1804.06 g/mol
• Exact Mass: 1802.57
• IUPAC Name: 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: O=C(Nc1ccc(CN2CCC(F)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.O=C(Nc1ccc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCCCC5)cc4)sc4ncnc2c34)cc1)c1ccccc1.O=C(Nc1ccc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCOCC5)cc4)sc4ncnc2c34)cc1)c1ccccc1
• InChI: InChI=1S/C33H29N7O3S.C32H27FN6O3S.C32H27N7O4S/c41-30(22-7-3-1-4-8-22)36-24-13-15-25(16-14-24)40-29-26-27(38-33(40)43)28(44-32(26)35-20-34-29)31(42)37-23-11-9-21(10-12-23)19-39-17-5-2-6-18-39;33-21-14-16-38(17-15-21)18-20-6-8-22(9-7-20)36-30(40)28-27-26-29(34-19-35-31(26)43-28)39(32(41)37-27)23-10-12-25(13-11-23)42-24-4-2-1-3-5-24;40-29(21-4-2-1-3-5-21)35-23-10-12-24(13-11-23)39-28-25-26(37-32(39)42)27(44-31(25)34-19-33-28)30(41)36-22-8-6-20(7-9-22)18-38-14-16-43-17-15-38/h1,3-4,7-16,20H,2,5-6,17-19H2,(H,36,41)(H,37,42)(H,38,43);1-13,19,21H,14-18H2,(H,36,40)(H,37,41);1-13,19H,14-18H2,(H,35,40)(H,36,41)(H,37,42)
• InChIKey: BDRWOJYEFUXLLJ-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 348.04 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1804.06
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 157316906) is 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(Nc1ccc(CN2CCC(F)CC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.O=C(Nc1ccc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCCCC5)cc4)sc4ncnc2c34)cc1)c1ccccc1.O=C(Nc1ccc(N2C(=O)Nc3c(C(=O)Nc4ccc(CN5CCOCC5)cc4)sc4ncnc2c34)cc1)c1ccccc1.

What is the InChIKey of 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is BDRWOJYEFUXLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O3S.C32H27FN6O3S.C32H27N7O4S/c41-30(22-7-3-1-4-8-22)36-24-13-15-25(16-14-24)40-29-26-27(38-33(40)43)28(44-32(26)35-20-34-29)31(42)37-23-11-9-21(10-12-23)19-39-17-5-2-6-18-39;33-21-14-16-38(17-15-21)18-20-6-8-22(9-7-20)36-30(40)28-27-26-29(34-19-35-31(26)43-28)39(32(41)37-27)23-10-12-25(13-11-23)42-24-4-2-1-3-5-24;40-29(21-4-2-1-3-5-21)35-23-10-12-24(13-11-23)39-28-25-26(37-32(39)42)27(44-31(25)34-19-33-28)30(41)36-22-8-6-20(7-9-22)18-38-14-16-43-17-15-38/h1,3-4,7-16,20H,2,5-6,17-19H2,(H,36,41)(H,37,42)(H,38,43);1-13,19,21H,14-18H2,(H,36,40)(H,37,41);1-13,19H,14-18H2,(H,35,40)(H,36,41)(H,37,42).

What are the key properties of 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 1804.06 g/mol, XLogP of 19.93, 21 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-benzamidophenyl)-N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-(4-benzamidophenyl)-6-oxo-N-[4-(piperidin-1-ylmethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 157316906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).