N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide

C27H30N6O2S2 — CID 126150582

About N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 126150582) has the molecular formula C27H30N6O2S2 and a molecular weight of 534.71 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
• PubChem CID: 126150582
• Molecular Formula: C27H30N6O2S2
• Molecular Weight: 534.71 g/mol
• Exact Mass: 534.19
• IUPAC Name: N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
• SMILES: CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C
• InChI: InChI=1S/C27H30N6O2S2/c1-5-33-24(23(17(2)3)30-25(35)20-13-11-18(4)12-14-20)31-32-27(33)37-16-22(34)29-26-28-21(15-36-26)19-9-7-6-8-10-19/h6-15,17,23H,5,16H2,1-4H3,(H,30,35)(H,28,29,34)/t23-/m1/s1
• InChIKey: FDVJJWUYQWSNOV-HSZRJFAPSA-N
• XLogP: 5.59
• TPSA: 101.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.71
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?

The IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (CID 126150582) is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.

What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?

The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is CCn1c(SCC(=O)Nc2nc(-c3ccccc3)cs2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C.

What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?

The InChIKey is FDVJJWUYQWSNOV-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30N6O2S2/c1-5-33-24(23(17(2)3)30-25(35)20-13-11-18(4)12-14-20)31-32-27(33)37-16-22(34)29-26-28-21(15-36-26)19-9-7-6-8-10-19/h6-15,17,23H,5,16H2,1-4H3,(H,30,35)(H,28,29,34)/t23-/m1/s1.

What are the key properties of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 534.71 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 126150582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).