2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

C27H31ClN6O4S — CID 126359830

About 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide

2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126359830) has the molecular formula C27H31ClN6O4S and a molecular weight of 571.10 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126359830
• Molecular Formula: C27H31ClN6O4S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.18
• IUPAC Name: 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)n1C
• InChI: InChI=1S/C27H31ClN6O4S/c1-17(2)23(30-25(36)20-9-4-5-10-21(20)28)24-31-32-27(33(24)3)39-16-22(35)29-19-8-6-7-18(15-19)26(37)34-11-13-38-14-12-34/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,29,35)(H,30,36)/t23-/m1/s1
• InChIKey: COWIMUUTLNRBAP-HSZRJFAPSA-N
• XLogP: 3.80
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126359830) is 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide.

What is the SMILES notation for 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The canonical SMILES for 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is CC(C)[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)n1C.

What is the InChIKey of 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

The InChIKey is COWIMUUTLNRBAP-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H31ClN6O4S/c1-17(2)23(30-25(36)20-9-4-5-10-21(20)28)24-31-32-27(33(24)3)39-16-22(35)29-19-8-6-7-18(15-19)26(37)34-11-13-38-14-12-34/h4-10,15,17,23H,11-14,16H2,1-3H3,(H,29,35)(H,30,36)/t23-/m1/s1.

What are the key properties of 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide?

2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 571.10 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R)-2-methyl-1-[4-methyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126359830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).