N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide

C16H22N6O3S — CID 155918829

IUPACN-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
SMILESCc1nsnc1C(=O)N[C@@H]1C[C@H](C(=O)NCCCn2ccnc2)C[C@H]1O
InChIInChI=1S/C16H22N6O3S/c1-10-14(21-26-20-10)16(25)19-12-7-11(8-13(12)23)15(24)18-3-2-5-22-6-4-17-9-22/h4,6,9,11-13,23H,2-3,5,7-8H2,1H3,(H,18,24)(H,19,25)/t11-,12+,13+/m0/s1
InChIKeyQMCNKDVKDVIFFK-YNEHKIRRSA-N
MW378.46 g/mol
LogP0.12
Rot. Bonds7

About N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide

N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide (PubChem CID 155918829) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
PubChem CID155918829
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC NameN-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide
SMILESCc1nsnc1C(=O)N[C@@H]1C[C@H](C(=O)NCCCn2ccnc2)C[C@H]1O
InChIInChI=1S/C16H22N6O3S/c1-10-14(21-26-20-10)16(25)19-12-7-11(8-13(12)23)15(24)18-3-2-5-22-6-4-17-9-22/h4,6,9,11-13,23H,2-3,5,7-8H2,1H3,(H,18,24)(H,19,25)/t11-,12+,13+/m0/s1
InChIKeyQMCNKDVKDVIFFK-YNEHKIRRSA-N
XLogP0.12
TPSA122.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide (CID 155918829) is N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide is Cc1nsnc1C(=O)N[C@@H]1C[C@H](C(=O)NCCCn2ccnc2)C[C@H]1O.
What is the InChIKey of N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is QMCNKDVKDVIFFK-YNEHKIRRSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-10-14(21-26-20-10)16(25)19-12-7-11(8-13(12)23)15(24)18-3-2-5-22-6-4-17-9-22/h4,6,9,11-13,23H,2-3,5,7-8H2,1H3,(H,18,24)(H,19,25)/t11-,12+,13+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide?
N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 0.12, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,4S)-2-hydroxy-4-(3-imidazol-1-ylpropylcarbamoyl)cyclopentyl]-4-methyl-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 155918829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).