N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide

C15H21N7O4S — CID 70398244

About N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide

N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 70398244) has the molecular formula C15H21N7O4S and a molecular weight of 395.45 g/mol. Its IUPAC name is N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 70398244
• Molecular Formula: C15H21N7O4S
• Molecular Weight: 395.45 g/mol
• Exact Mass: 395.14
• IUPAC Name: N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide
• SMILES: O=C1CNCC(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC(=O)C2CSCN2)N1
• InChI: InChI=1S/C15H21N7O4S/c23-12-4-16-3-10(20-12)14(25)21-9(1-8-2-17-6-18-8)13(24)22-15(26)11-5-27-7-19-11/h2,6,9-11,16,19H,1,3-5,7H2,(H,17,18)(H,20,23)(H,21,25)(H,22,24,26)/t9-,10?,11?/m0/s1
• InChIKey: PZKUXDBORNKVKB-WHXUTIOJSA-N
• XLogP: -3.17
• TPSA: 157.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	395.45
LogP ≤ 5	-3.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide (CID 70398244) is N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide is O=C1CNCC(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC(=O)C2CSCN2)N1.

What is the InChIKey of N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is PZKUXDBORNKVKB-WHXUTIOJSA-N. The full InChI is InChI=1S/C15H21N7O4S/c23-12-4-16-3-10(20-12)14(25)21-9(1-8-2-17-6-18-8)13(24)22-15(26)11-5-27-7-19-11/h2,6,9-11,16,19H,1,3-5,7H2,(H,17,18)(H,20,23)(H,21,25)(H,22,24,26)/t9-,10?,11?/m0/s1.

What are the key properties of N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide?

N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 395.45 g/mol, XLogP of -3.17, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-oxopiperazine-2-carbonyl)amino]propanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 70398244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).