2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

C22H26Cl2N6O2S2 — CID 126361705

About 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide

2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (PubChem CID 126361705) has the molecular formula C22H26Cl2N6O2S2 and a molecular weight of 541.53 g/mol. Its IUPAC name is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• PubChem CID: 126361705
• Molecular Formula: C22H26Cl2N6O2S2
• Molecular Weight: 541.53 g/mol
• Exact Mass: 540.09
• IUPAC Name: 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
• SMILES: CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H26Cl2N6O2S2/c1-5-30-19(28-29-22(30)34-11-18(31)27-21-25-13(4)10-33-21)17(8-12(2)3)26-20(32)15-7-6-14(23)9-16(15)24/h6-7,9-10,12,17H,5,8,11H2,1-4H3,(H,26,32)(H,25,27,31)/t17-/m1/s1
• InChIKey: NJHZTILJQHZAOY-QGZVFWFLSA-N
• XLogP: 5.62
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.53
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide (CID 126361705) is 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide.

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

The canonical SMILES for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is CCn1c(SCC(=O)Nc2nc(C)cs2)nnc1[C@@H](CC(C)C)NC(=O)c1ccc(Cl)cc1Cl.

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

The InChIKey is NJHZTILJQHZAOY-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26Cl2N6O2S2/c1-5-30-19(28-29-22(30)34-11-18(31)27-21-25-13(4)10-33-21)17(8-12(2)3)26-20(32)15-7-6-14(23)9-16(15)24/h6-7,9-10,12,17H,5,8,11H2,1-4H3,(H,26,32)(H,25,27,31)/t17-/m1/s1.

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

2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide has a molecular weight of 541.53 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-[(1R)-1-[4-ethyl-5-[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide is sourced from PubChem (CID 126361705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).