N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide

C24H21BrCl2N6O2S2 — CID 126165908

About N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide

N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide (PubChem CID 126165908) has the molecular formula C24H21BrCl2N6O2S2 and a molecular weight of 640.42 g/mol. Its IUPAC name is N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide
• PubChem CID: 126165908
• Molecular Formula: C24H21BrCl2N6O2S2
• Molecular Weight: 640.42 g/mol
• Exact Mass: 637.97
• IUPAC Name: N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide
• SMILES: CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n[nH]1
• InChI: InChI=1S/C24H21BrCl2N6O2S2/c1-12(2)20(30-22(35)16-8-7-15(26)9-17(16)27)21-31-24(33-32-21)37-11-19(34)29-23-28-18(10-36-23)13-3-5-14(25)6-4-13/h3-10,12,20H,11H2,1-2H3,(H,30,35)(H,28,29,34)(H,31,32,33)/t20-/m0/s1
• InChIKey: OGXRDMATCLWJQR-FQEVSTJZSA-N
• XLogP: 6.86
• TPSA: 112.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.42
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

The IUPAC name of N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide (CID 126165908) is N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide is CC(C)[C@H](NC(=O)c1ccc(Cl)cc1Cl)c1nc(SCC(=O)Nc2nc(-c3ccc(Br)cc3)cs2)n[nH]1.

What is the InChIKey of N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

The InChIKey is OGXRDMATCLWJQR-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H21BrCl2N6O2S2/c1-12(2)20(30-22(35)16-8-7-15(26)9-17(16)27)21-31-24(33-32-21)37-11-19(34)29-23-28-18(10-36-23)13-3-5-14(25)6-4-13/h3-10,12,20H,11H2,1-2H3,(H,30,35)(H,28,29,34)(H,31,32,33)/t20-/m0/s1.

What are the key properties of N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide?

N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide has a molecular weight of 640.42 g/mol, XLogP of 6.86, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-yl]-2-methylpropyl]-2,4-dichlorobenzamide is sourced from PubChem (CID 126165908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).