4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide

C19H24N6O2S — CID 155597122

About 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide

4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide (PubChem CID 155597122) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide
• PubChem CID: 155597122
• Molecular Formula: C19H24N6O2S
• Molecular Weight: 400.51 g/mol
• Exact Mass: 400.17
• IUPAC Name: 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide
• SMILES: C[C@H](Sc1nncn1C)c1cccc(NC(=O)N2CCN(C3CC3)C(=O)C2)c1
• InChI: InChI=1S/C19H24N6O2S/c1-13(28-19-22-20-12-23(19)2)14-4-3-5-15(10-14)21-18(27)24-8-9-25(16-6-7-16)17(26)11-24/h3-5,10,12-13,16H,6-9,11H2,1-2H3,(H,21,27)/t13-/m0/s1
• InChIKey: MKRVOTBOVDXPLQ-ZDUSSCGKSA-N
• XLogP: 2.51
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.51
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide?

The IUPAC name of 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide (CID 155597122) is 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide.

What is the SMILES notation for 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide?

The canonical SMILES for 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide is C[C@H](Sc1nncn1C)c1cccc(NC(=O)N2CCN(C3CC3)C(=O)C2)c1.

What is the InChIKey of 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide?

The InChIKey is MKRVOTBOVDXPLQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-13(28-19-22-20-12-23(19)2)14-4-3-5-15(10-14)21-18(27)24-8-9-25(16-6-7-16)17(26)11-24/h3-5,10,12-13,16H,6-9,11H2,1-2H3,(H,21,27)/t13-/m0/s1.

What are the key properties of 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide?

4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide has a molecular weight of 400.51 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclopropyl-N-[3-[(1S)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]phenyl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 155597122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).