N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide

C16H22N6O3S — CID 165427905

IUPACN-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide
SMILESCCn1cnnc1CCNC(=O)[C@H]1C[C@H](NC(=O)c2cscn2)[C@@H](O)C1
InChIInChI=1S/C16H22N6O3S/c1-2-22-8-19-21-14(22)3-4-17-15(24)10-5-11(13(23)6-10)20-16(25)12-7-26-9-18-12/h7-11,13,23H,2-6H2,1H3,(H,17,24)(H,20,25)/t10-,11-,13-/m0/s1
InChIKeyQWVBLRVPWOFOIA-GVXVVHGQSA-N
MW378.46 g/mol
LogP-0.02
Rot. Bonds7

About N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide

N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide (PubChem CID 165427905) has the molecular formula C16H22N6O3S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide
PubChem CID165427905
Molecular FormulaC16H22N6O3S
Molecular Weight378.46 g/mol
Exact Mass378.15
IUPAC NameN-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide
SMILESCCn1cnnc1CCNC(=O)[C@H]1C[C@H](NC(=O)c2cscn2)[C@@H](O)C1
InChIInChI=1S/C16H22N6O3S/c1-2-22-8-19-21-14(22)3-4-17-15(24)10-5-11(13(23)6-10)20-16(25)12-7-26-9-18-12/h7-11,13,23H,2-6H2,1H3,(H,17,24)(H,20,25)/t10-,11-,13-/m0/s1
InChIKeyQWVBLRVPWOFOIA-GVXVVHGQSA-N
XLogP-0.02
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 ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide (CID 165427905) is N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide is CCn1cnnc1CCNC(=O)[C@H]1C[C@H](NC(=O)c2cscn2)[C@@H](O)C1.
What is the InChIKey of N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide?
The InChIKey is QWVBLRVPWOFOIA-GVXVVHGQSA-N. The full InChI is InChI=1S/C16H22N6O3S/c1-2-22-8-19-21-14(22)3-4-17-15(24)10-5-11(13(23)6-10)20-16(25)12-7-26-9-18-12/h7-11,13,23H,2-6H2,1H3,(H,17,24)(H,20,25)/t10-,11-,13-/m0/s1.
What are the key properties of N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide?
N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide has a molecular weight of 378.46 g/mol, XLogP of -0.02, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 165427905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).