N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C32H27N5O3S — CID 129220417

About N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129220417) has the molecular formula C32H27N5O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129220417
• Molecular Formula: C32H27N5O3S
• Molecular Weight: 561.67 g/mol
• Exact Mass: 561.18
• IUPAC Name: N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1
• InChI: InChI=1S/C32H27N5O3S/c38-30(34-22-16-18-36(20-22)19-21-7-3-1-4-8-21)29-28-27-26(15-17-33-31(27)41-29)37(32(39)35-28)23-11-13-25(14-12-23)40-24-9-5-2-6-10-24/h1-15,17,22H,16,18-20H2,(H,34,38)(H,35,39)/t22-/m0/s1
• InChIKey: IRTBYJDZQFFKQG-QFIPXVFZSA-N
• XLogP: 6.78
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.67
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129220417) is N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(N[C@H]1CCN(Cc2ccccc2)C1)c1sc2nccc3c2c1NC(=O)N3c1ccc(Oc2ccccc2)cc1.

What is the InChIKey of N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is IRTBYJDZQFFKQG-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H27N5O3S/c38-30(34-22-16-18-36(20-22)19-21-7-3-1-4-8-21)29-28-27-26(15-17-33-31(27)41-29)37(32(39)35-28)23-11-13-25(14-12-23)40-24-9-5-2-6-10-24/h1-15,17,22H,16,18-20H2,(H,34,38)(H,35,39)/t22-/m0/s1.

What are the key properties of N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 561.67 g/mol, XLogP of 6.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-1-benzylpyrrolidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129220417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).