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

C30H35ClN6O4S — CID 126371663

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

2-chloro-N-[(1R)-3-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide (PubChem CID 126371663) has the molecular formula C30H35ClN6O4S and a molecular weight of 611.17 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-3-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-3-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide
• PubChem CID: 126371663
• Molecular Formula: C30H35ClN6O4S
• Molecular Weight: 611.17 g/mol
• Exact Mass: 610.21
• IUPAC Name: 2-chloro-N-[(1R)-3-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C30H35ClN6O4S/c1-4-12-37-27(25(17-20(2)3)33-28(39)23-10-5-6-11-24(23)31)34-35-30(37)42-19-26(38)32-22-9-7-8-21(18-22)29(40)36-13-15-41-16-14-36/h4-11,18,20,25H,1,12-17,19H2,2-3H3,(H,32,38)(H,33,39)/t25-/m1/s1
• InChIKey: ZYDLPUCGQUCKAW-RUZDIDTESA-N
• XLogP: 4.84
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.17
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[(1R)-3-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide (CID 126371663) is 2-chloro-N-[(1R)-3-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[(1R)-3-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide is C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](CC(C)C)NC(=O)c1ccccc1Cl.

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

The InChIKey is ZYDLPUCGQUCKAW-RUZDIDTESA-N. The full InChI is InChI=1S/C30H35ClN6O4S/c1-4-12-37-27(25(17-20(2)3)33-28(39)23-10-5-6-11-24(23)31)34-35-30(37)42-19-26(38)32-22-9-7-8-21(18-22)29(40)36-13-15-41-16-14-36/h4-11,18,20,25H,1,12-17,19H2,2-3H3,(H,32,38)(H,33,39)/t25-/m1/s1.

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

2-chloro-N-[(1R)-3-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide has a molecular weight of 611.17 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R)-3-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]butyl]benzamide is sourced from PubChem (CID 126371663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).