3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

C27H28Cl2N6O2S2 — CID 126360601

About 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide

3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126360601) has the molecular formula C27H28Cl2N6O2S2 and a molecular weight of 603.60 g/mol. Its IUPAC name is 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126360601
• Molecular Formula: C27H28Cl2N6O2S2
• Molecular Weight: 603.60 g/mol
• Exact Mass: 602.11
• IUPAC Name: 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C
• InChI: InChI=1S/C27H28Cl2N6O2S2/c1-5-35-24(23(15(2)3)32-25(37)18-10-11-19(28)20(29)12-18)33-34-27(35)39-14-22(36)31-26-30-21(13-38-26)17-8-6-16(4)7-9-17/h6-13,15,23H,5,14H2,1-4H3,(H,32,37)(H,30,31,36)/t23-/m0/s1
• InChIKey: CBUCFJJQQSHQMN-QHCPKHFHSA-N
• XLogP: 6.89
• 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	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126360601) is 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1[C@@H](NC(=O)c1ccc(Cl)c(Cl)c1)C(C)C.

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

The InChIKey is CBUCFJJQQSHQMN-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H28Cl2N6O2S2/c1-5-35-24(23(15(2)3)32-25(37)18-10-11-19(28)20(29)12-18)33-34-27(35)39-14-22(36)31-26-30-21(13-38-26)17-8-6-16(4)7-9-17/h6-13,15,23H,5,14H2,1-4H3,(H,32,37)(H,30,31,36)/t23-/m0/s1.

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

3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 603.60 g/mol, XLogP of 6.89, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126360601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).