N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C81H78N18O10S3 — CID 159045544

About N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 159045544) has the molecular formula C81H78N18O10S3 and a molecular weight of 1559.83 g/mol. Its IUPAC name is N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-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: N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 159045544
• Molecular Formula: C81H78N18O10S3
• Molecular Weight: 1559.83 g/mol
• Exact Mass: 1558.53
• IUPAC Name: N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C[C@H](c1ccccc1)N1C(=O)Nc2c(C(=O)NC3CCN(C)CC3)sc3ncnc1c23.C[C@H](c1ccccc1)N1C(=O)Nc2c(C(=O)Nc3ccc(CN4CCOCC4)cc3)sc3ncnc1c23.O=C(Nc1ccc(C(O)CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C32H28N6O5S.C27H26N6O3S.C22H24N6O2S/c39-25(18-37-14-16-42-17-15-37)20-6-8-21(9-7-20)35-30(40)28-27-26-29(33-19-34-31(26)44-28)38(32(41)36-27)22-10-12-24(13-11-22)43-23-4-2-1-3-5-23;1-17(19-5-3-2-4-6-19)33-24-21-22(31-27(33)35)23(37-26(21)29-16-28-24)25(34)30-20-9-7-18(8-10-20)15-32-11-13-36-14-12-32;1-13(14-6-4-3-5-7-14)28-19-16-17(26-22(28)30)18(31-21(16)24-12-23-19)20(29)25-15-8-10-27(2)11-9-15/h1-13,19,25,39H,14-18H2,(H,35,40)(H,36,41);2-10,16-17H,11-15H2,1H3,(H,30,34)(H,31,35);3-7,12-13,15H,8-11H2,1-2H3,(H,25,29)(H,26,30)/t;17-;13-/m.11/s1
• InChIKey: JWPKPBSMHLSXAB-ISBIQTTHSA-N
• XLogP: 14.30
• TPSA: 319.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1559.83
LogP ≤ 5	14.30
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-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 N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 159045544) is N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-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 N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-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 N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C[C@H](c1ccccc1)N1C(=O)Nc2c(C(=O)NC3CCN(C)CC3)sc3ncnc1c23.C[C@H](c1ccccc1)N1C(=O)Nc2c(C(=O)Nc3ccc(CN4CCOCC4)cc3)sc3ncnc1c23.O=C(Nc1ccc(C(O)CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-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 JWPKPBSMHLSXAB-ISBIQTTHSA-N. The full InChI is InChI=1S/C32H28N6O5S.C27H26N6O3S.C22H24N6O2S/c39-25(18-37-14-16-42-17-15-37)20-6-8-21(9-7-20)35-30(40)28-27-26-29(33-19-34-31(26)44-28)38(32(41)36-27)22-10-12-24(13-11-22)43-23-4-2-1-3-5-23;1-17(19-5-3-2-4-6-19)33-24-21-22(31-27(33)35)23(37-26(21)29-16-28-24)25(34)30-20-9-7-18(8-10-20)15-32-11-13-36-14-12-32;1-13(14-6-4-3-5-7-14)28-19-16-17(26-22(28)30)18(31-21(16)24-12-23-19)20(29)25-15-8-10-27(2)11-9-15/h1-13,19,25,39H,14-18H2,(H,35,40)(H,36,41);2-10,16-17H,11-15H2,1H3,(H,30,34)(H,31,35);3-7,12-13,15H,8-11H2,1-2H3,(H,25,29)(H,26,30)/t;17-;13-/m.11/s1.

What are the key properties of N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-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 1559.83 g/mol, XLogP of 14.30, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-hydroxy-2-morpholin-4-ylethyl)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;N-(1-methylpiperidin-4-yl)-6-oxo-7-[(1R)-1-phenylethyl]-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide;N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-[(1R)-1-phenylethyl]-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 159045544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).