7-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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

C95H85ClFN19O10S3 — CID 159131405

About 7-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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 159131405) has the molecular formula C95H85ClFN19O10S3 and a molecular weight of 1803.50 g/mol. Its IUPAC name is 7-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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: 159131405
• Molecular Formula: C95H85ClFN19O10S3
• Molecular Weight: 1803.50 g/mol
• Exact Mass: 1801.56
• IUPAC Name: 7-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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: CC1COCC(C)N1Cc1ccc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)cc1.CN1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(OCc4cccc(F)c4)c(Cl)c3)cc2)CC1.O=C(Nc1ccc(CCN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1cccc2ccoc12
• InChI: InChI=1S/C33H29ClFN7O3S.C33H30N6O4S.C29H26N6O3S/c1-40-11-13-41(14-12-40)17-20-5-7-23(8-6-20)38-31(43)29-28-27-30(36-19-37-32(27)46-29)42(33(44)39-28)24-9-10-26(25(34)16-24)45-18-21-3-2-4-22(35)15-21;1-20-17-42-18-21(2)38(20)16-22-8-10-23(11-9-22)36-31(40)29-28-27-30(34-19-35-32(27)44-29)39(33(41)37-28)24-12-14-26(15-13-24)43-25-6-4-3-5-7-25;36-27(32-20-9-7-18(8-10-20)11-15-34-13-2-1-3-14-34)25-23-22-26(30-17-31-28(22)39-25)35(29(37)33-23)21-6-4-5-19-12-16-38-24(19)21/h2-10,15-16,19H,11-14,17-18H2,1H3,(H,38,43)(H,39,44);3-15,19-21H,16-18H2,1-2H3,(H,36,40)(H,37,41);4-10,12,16-17H,1-3,11,13-15H2,(H,32,36)(H,33,37)
• InChIKey: KGYBRXLZHLQBHD-UHFFFAOYSA-N
• XLogP: 20.18
• TPSA: 315.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 21
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1803.50
LogP ≤ 5	20.18
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 7-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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 159131405) is 7-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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 CC1COCC(C)N1Cc1ccc(NC(=O)c2sc3ncnc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)cc1.CN1CCN(Cc2ccc(NC(=O)c3sc4ncnc5c4c3NC(=O)N5c3ccc(OCc4cccc(F)c4)c(Cl)c3)cc2)CC1.O=C(Nc1ccc(CCN2CCCCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1cccc2ccoc12.

What is the InChIKey of 7-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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 KGYBRXLZHLQBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN7O3S.C33H30N6O4S.C29H26N6O3S/c1-40-11-13-41(14-12-40)17-20-5-7-23(8-6-20)38-31(43)29-28-27-30(36-19-37-32(27)46-29)42(33(44)39-28)24-9-10-26(25(34)16-24)45-18-21-3-2-4-22(35)15-21;1-20-17-42-18-21(2)38(20)16-22-8-10-23(11-9-22)36-31(40)29-28-27-30(34-19-35-32(27)44-29)39(33(41)37-28)24-12-14-26(15-13-24)43-25-6-4-3-5-7-25;36-27(32-20-9-7-18(8-10-20)11-15-34-13-2-1-3-14-34)25-23-22-26(30-17-31-28(22)39-25)35(29(37)33-23)21-6-4-5-19-12-16-38-24(19)21/h2-10,15-16,19H,11-14,17-18H2,1H3,(H,38,43)(H,39,44);3-15,19-21H,16-18H2,1-2H3,(H,36,40)(H,37,41);4-10,12,16-17H,1-3,11,13-15H2,(H,32,36)(H,33,37).

What are the key properties of 7-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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 1803.50 g/mol, XLogP of 20.18, 21 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1-benzofuran-7-yl)-6-oxo-N-[4-(2-piperidin-1-ylethyl)phenyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;7-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]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;N-[4-[(3,5-dimethylmorpholin-4-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 159131405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).