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

C29H33ClN6O4S — CID 126357375

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

2-chloro-N-[(1S)-2-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (PubChem CID 126357375) has the molecular formula C29H33ClN6O4S and a molecular weight of 597.14 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-2-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1S)-2-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• PubChem CID: 126357375
• Molecular Formula: C29H33ClN6O4S
• Molecular Weight: 597.14 g/mol
• Exact Mass: 596.20
• IUPAC Name: 2-chloro-N-[(1S)-2-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
• SMILES: C=CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@@H](NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C29H33ClN6O4S/c1-4-12-36-26(25(19(2)3)32-27(38)22-10-5-6-11-23(22)30)33-34-29(36)41-18-24(37)31-21-9-7-8-20(17-21)28(39)35-13-15-40-16-14-35/h4-11,17,19,25H,1,12-16,18H2,2-3H3,(H,31,37)(H,32,38)/t25-/m0/s1
• InChIKey: URHOWSAVVHOEFM-VWLOTQADSA-N
• XLogP: 4.45
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.14
LogP ≤ 5	4.45
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-[(1S)-2-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide?

The IUPAC name of 2-chloro-N-[(1S)-2-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide (CID 126357375) is 2-chloro-N-[(1S)-2-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide.

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

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

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

The InChIKey is URHOWSAVVHOEFM-VWLOTQADSA-N. The full InChI is InChI=1S/C29H33ClN6O4S/c1-4-12-36-26(25(19(2)3)32-27(38)22-10-5-6-11-23(22)30)33-34-29(36)41-18-24(37)31-21-9-7-8-20(17-21)28(39)35-13-15-40-16-14-35/h4-11,17,19,25H,1,12-16,18H2,2-3H3,(H,31,37)(H,32,38)/t25-/m0/s1.

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

2-chloro-N-[(1S)-2-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide has a molecular weight of 597.14 g/mol, XLogP of 4.45, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1S)-2-methyl-1-[5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide is sourced from PubChem (CID 126357375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).