N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C31H26N6O3S2 — CID 15940406

About N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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-(4-phenylsulfanylphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 15940406) has the molecular formula C31H26N6O3S2 and a molecular weight of 594.72 g/mol. Its IUPAC name is N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 15940406
• Molecular Formula: C31H26N6O3S2
• Molecular Weight: 594.72 g/mol
• Exact Mass: 594.15
• IUPAC Name: N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Sc2ccccc2)cc1
• InChI: InChI=1S/C31H26N6O3S2/c38-29(34-21-8-6-20(7-9-21)18-36-14-16-40-17-15-36)27-26-25-28(32-19-33-30(25)42-27)37(31(39)35-26)22-10-12-24(13-11-22)41-23-4-2-1-3-5-23/h1-13,19H,14-18H2,(H,34,38)(H,35,39)
• InChIKey: XYQVXDXRIPSQJT-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 99.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.72
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-2-thia-5,7,9,11-tetrazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 15940406) is N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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(CN2CCOCC2)cc1)c1sc2ncnc3c2c1NC(=O)N3c1ccc(Sc2ccccc2)cc1.

What is the InChIKey of N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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 XYQVXDXRIPSQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N6O3S2/c38-29(34-21-8-6-20(7-9-21)18-36-14-16-40-17-15-36)27-26-25-28(32-19-33-30(25)42-27)37(31(39)35-26)22-10-12-24(13-11-22)41-23-4-2-1-3-5-23/h1-13,19H,14-18H2,(H,34,38)(H,35,39).

What are the key properties of N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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-(4-phenylsulfanylphenyl)-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 594.72 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(morpholin-4-ylmethyl)phenyl]-6-oxo-7-(4-phenylsulfanylphenyl)-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 15940406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).