(2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C29H26N4O2S3 — CID 2425657

About (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

(2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 2425657) has the molecular formula C29H26N4O2S3 and a molecular weight of 558.75 g/mol. Its IUPAC name is (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• PubChem CID: 2425657
• Molecular Formula: C29H26N4O2S3
• Molecular Weight: 558.75 g/mol
• Exact Mass: 558.12
• IUPAC Name: (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
• SMILES: Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nc3sc4c(c3c2=O)CCC4)c1
• InChI: InChI=1S/C29H26N4O2S3/c1-16-12-13-17(2)22(14-16)33-27(35)24-20-10-7-11-23(20)38-26(24)32-29(33)37-18(3)25(34)31-28-30-21(15-36-28)19-8-5-4-6-9-19/h4-6,8-9,12-15,18H,7,10-11H2,1-3H3,(H,30,31,34)/t18-/m0/s1
• InChIKey: ONJFTILVKOZUEL-SFHVURJKSA-N
• XLogP: 6.80
• TPSA: 76.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The IUPAC name of (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 2425657) is (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

What is the SMILES notation for (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The canonical SMILES for (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is Cc1ccc(C)c(-n2c(S[C@@H](C)C(=O)Nc3nc(-c4ccccc4)cs3)nc3sc4c(c3c2=O)CCC4)c1.

What is the InChIKey of (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

The InChIKey is ONJFTILVKOZUEL-SFHVURJKSA-N. The full InChI is InChI=1S/C29H26N4O2S3/c1-16-12-13-17(2)22(14-16)33-27(35)24-20-10-7-11-23(20)38-26(24)32-29(33)37-18(3)25(34)31-28-30-21(15-36-28)19-8-5-4-6-9-19/h4-6,8-9,12-15,18H,7,10-11H2,1-3H3,(H,30,31,34)/t18-/m0/s1.

What are the key properties of (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?

(2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 558.75 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[11-(2,5-dimethylphenyl)-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 2425657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).