4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C21H25ClN6O2S2 — CID 95731042

About 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 95731042) has the molecular formula C21H25ClN6O2S2 and a molecular weight of 493.06 g/mol. Its IUPAC name is 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 95731042
• Molecular Formula: C21H25ClN6O2S2
• Molecular Weight: 493.06 g/mol
• Exact Mass: 492.12
• IUPAC Name: 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C21H25ClN6O2S2/c1-4-28-18(26-27-21(28)32-12-17(29)25-20-23-9-10-31-20)16(11-13(2)3)24-19(30)14-5-7-15(22)8-6-14/h5-10,13,16H,4,11-12H2,1-3H3,(H,24,30)(H,23,25,29)/t16-/m1/s1
• InChIKey: YTGSKUDVMGFNFY-MRXNPFEDSA-N
• XLogP: 4.66
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.06
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The IUPAC name of 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 95731042) is 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

What is the SMILES notation for 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The canonical SMILES for 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCC(=O)Nc2nccs2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

The InChIKey is YTGSKUDVMGFNFY-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25ClN6O2S2/c1-4-28-18(26-27-21(28)32-12-17(29)25-20-23-9-10-31-20)16(11-13(2)3)24-19(30)14-5-7-15(22)8-6-14/h5-10,13,16H,4,11-12H2,1-3H3,(H,24,30)(H,23,25,29)/t16-/m1/s1.

What are the key properties of 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide?

4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 493.06 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(1R)-1-[4-ethyl-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 95731042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).