N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

C24H23ClN6O2S2 — CID 124579003

About N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide

N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 124579003) has the molecular formula C24H23ClN6O2S2 and a molecular weight of 527.08 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
• PubChem CID: 124579003
• Molecular Formula: C24H23ClN6O2S2
• Molecular Weight: 527.08 g/mol
• Exact Mass: 526.10
• IUPAC Name: N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H23ClN6O2S2/c1-3-31-21(15(2)26-22(33)17-7-5-4-6-8-17)29-30-24(31)35-14-20(32)28-23-27-19(13-34-23)16-9-11-18(25)12-10-16/h4-13,15H,3,14H2,1-2H3,(H,26,33)(H,27,28,32)/t15-/m1/s1
• InChIKey: KMFSYXZTVKBJAB-OAHLLOKOSA-N
• XLogP: 5.30
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.08
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The IUPAC name of N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 124579003) is N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide.

What is the SMILES notation for N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The canonical SMILES for N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is CCn1c(SCC(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)nnc1[C@@H](C)NC(=O)c1ccccc1.

What is the InChIKey of N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?

The InChIKey is KMFSYXZTVKBJAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23ClN6O2S2/c1-3-31-21(15(2)26-22(33)17-7-5-4-6-8-17)29-30-24(31)35-14-20(32)28-23-27-19(13-34-23)16-9-11-18(25)12-10-16/h4-13,15H,3,14H2,1-2H3,(H,26,33)(H,27,28,32)/t15-/m1/s1.

What are the key properties of N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide?

N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 527.08 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 124579003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).