2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide

C27H28Cl2N6O2S2 — CID 126358817

About 2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide

2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide (PubChem CID 126358817) has the molecular formula C27H28Cl2N6O2S2 and a molecular weight of 603.60 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
• PubChem CID: 126358817
• Molecular Formula: C27H28Cl2N6O2S2
• Molecular Weight: 603.60 g/mol
• Exact Mass: 602.11
• IUPAC Name: 2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide
• SMILES: Cc1sc(NC(=O)CSc2nnc([C@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)n2C)nc1-c1ccccc1
• InChI: InChI=1S/C27H28Cl2N6O2S2/c1-15(2)12-21(30-25(37)19-11-10-18(28)13-20(19)29)24-33-34-27(35(24)4)38-14-22(36)31-26-32-23(16(3)39-26)17-8-6-5-7-9-17/h5-11,13,15,21H,12,14H2,1-4H3,(H,30,37)(H,31,32,36)/t21-/m0/s1
• InChIKey: ZDJPEQABZBUJJV-NRFANRHFSA-N
• XLogP: 6.80
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.60
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide (CID 126358817) is 2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide is Cc1sc(NC(=O)CSc2nnc([C@H](CC(C)C)NC(=O)c3ccc(Cl)cc3Cl)n2C)nc1-c1ccccc1.

What is the InChIKey of 2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide?

The InChIKey is ZDJPEQABZBUJJV-NRFANRHFSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2S2/c1-15(2)12-21(30-25(37)19-11-10-18(28)13-20(19)29)24-33-34-27(35(24)4)38-14-22(36)31-26-32-23(16(3)39-26)17-8-6-5-7-9-17/h5-11,13,15,21H,12,14H2,1-4H3,(H,30,37)(H,31,32,36)/t21-/m0/s1.

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

2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide has a molecular weight of 603.60 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1S)-3-methyl-1-[4-methyl-5-[2-[(5-methyl-4-phenyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]butyl]benzamide is sourced from PubChem (CID 126358817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).