N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide

C16H22N6O3S — CID 157016165

IUPACN-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide
SMILESCCCc1nc(C(=O)N[C@H]2C[C@H](C(=O)NCc3ncn[nH]3)C[C@@H]2O)cs1
InChIInChI=1S/C16H22N6O3S/c1-2-3-14-20-11(7-26-14)16(25)21-10-4-9(5-12(10)23)15(24)17-6-13-18-8-19-22-13/h7-10,12,23H,2-6H2,1H3,(H,17,24)(H,21,25)(H,18,19,22)/t9-,10-,12-/m0/s1
InChIKeyFOJIMDLZJQIJTR-NHCYSSNCSA-N
MW378.46 g/mol
LogP0.40
Rot. Bonds7

About N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide

N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide (PubChem CID 157016165) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide
PubChem CID157016165
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC NameN-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide
SMILESCCCc1nc(C(=O)N[C@H]2C[C@H](C(=O)NCc3ncn[nH]3)C[C@@H]2O)cs1
InChIInChI=1S/C16H22N6O3S/c1-2-3-14-20-11(7-26-14)16(25)21-10-4-9(5-12(10)23)15(24)17-6-13-18-8-19-22-13/h7-10,12,23H,2-6H2,1H3,(H,17,24)(H,21,25)(H,18,19,22)/t9-,10-,12-/m0/s1
InChIKeyFOJIMDLZJQIJTR-NHCYSSNCSA-N
XLogP0.40
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide (CID 157016165) is N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide is CCCc1nc(C(=O)N[C@H]2C[C@H](C(=O)NCc3ncn[nH]3)C[C@@H]2O)cs1.
What is the InChIKey of N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide?
The InChIKey is FOJIMDLZJQIJTR-NHCYSSNCSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-2-3-14-20-11(7-26-14)16(25)21-10-4-9(5-12(10)23)15(24)17-6-13-18-8-19-22-13/h7-10,12,23H,2-6H2,1H3,(H,17,24)(H,21,25)(H,18,19,22)/t9-,10-,12-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide?
N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide has a molecular weight of 378.46 g/mol, XLogP of 0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-2-hydroxy-4-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)cyclopentyl]-2-propyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157016165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).