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

C28H33ClN6O4S — CID 126349144

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

2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (PubChem CID 126349144) has the molecular formula C28H33ClN6O4S and a molecular weight of 585.13 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• PubChem CID: 126349144
• Molecular Formula: C28H33ClN6O4S
• Molecular Weight: 585.13 g/mol
• Exact Mass: 584.20
• IUPAC Name: 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2cccc(C(=O)N3CCOCC3)c2)nnc1[C@H](NC(=O)c1ccccc1Cl)C(C)C
• InChI: InChI=1S/C28H33ClN6O4S/c1-4-35-25(24(18(2)3)31-26(37)21-10-5-6-11-22(21)29)32-33-28(35)40-17-23(36)30-20-9-7-8-19(16-20)27(38)34-12-14-39-15-13-34/h5-11,16,18,24H,4,12-15,17H2,1-3H3,(H,30,36)(H,31,37)/t24-/m1/s1
• InChIKey: CMKZCPCLDHRDAZ-XMMPIXPASA-N
• XLogP: 4.28
• TPSA: 118.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide (CID 126349144) is 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide.

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

The canonical SMILES for 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is 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-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide?

The InChIKey is CMKZCPCLDHRDAZ-XMMPIXPASA-N. The full InChI is InChI=1S/C28H33ClN6O4S/c1-4-35-25(24(18(2)3)31-26(37)21-10-5-6-11-22(21)29)32-33-28(35)40-17-23(36)30-20-9-7-8-19(16-20)27(38)34-12-14-39-15-13-34/h5-11,16,18,24H,4,12-15,17H2,1-3H3,(H,30,36)(H,31,37)/t24-/m1/s1.

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

2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide has a molecular weight of 585.13 g/mol, XLogP of 4.28, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(1R)-1-[4-ethyl-5-[2-[3-(morpholine-4-carbonyl)anilino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide is sourced from PubChem (CID 126349144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).