2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C25H25ClN6O2S2 — CID 126362331

About 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126362331) has the molecular formula C25H25ClN6O2S2 and a molecular weight of 541.10 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126362331
• Molecular Formula: C25H25ClN6O2S2
• Molecular Weight: 541.10 g/mol
• Exact Mass: 540.12
• IUPAC Name: 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C
• InChI: InChI=1S/C25H25ClN6O2S2/c1-15(2)21(29-23(34)17-11-7-8-12-18(17)26)22-30-31-25(32(22)3)36-14-20(33)28-24-27-19(13-35-24)16-9-5-4-6-10-16/h4-13,15,21H,14H2,1-3H3,(H,29,34)(H,27,28,33)/t21-/m0/s1
• InChIKey: ISCGQJCMJLQPGA-NRFANRHFSA-N
• XLogP: 5.45
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.10
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126362331) is 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CC(C)[C@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2nc(-c3ccccc3)cs2)n1C.

What is the InChIKey of 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is ISCGQJCMJLQPGA-NRFANRHFSA-N. The full InChI is InChI=1S/C25H25ClN6O2S2/c1-15(2)21(29-23(34)17-11-7-8-12-18(17)26)22-30-31-25(32(22)3)36-14-20(33)28-24-27-19(13-35-24)16-9-5-4-6-10-16/h4-13,15,21H,14H2,1-3H3,(H,29,34)(H,27,28,33)/t21-/m0/s1.

What are the key properties of 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 541.10 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126362331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).