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

C17H24N6O5S — CID 166598788

IUPACN-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide;formic acid
SMILESCCn1cnnc1CCNC(=O)[C@H]1C[C@H](NC(=O)c2cscn2)[C@@H](O)C1.O=CO
InChIInChI=1S/C16H22N6O3S.CH2O2/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;2-1-3/h7-11,13,23H,2-6H2,1H3,(H,17,24)(H,20,25);1H,(H,2,3)/t10-,11-,13-;/m0./s1
InChIKeyKKORLDLHNUWHJS-SQRKDXEHSA-N
MW424.48 g/mol
LogP-0.32
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;formic acid

N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide;formic acid (PubChem CID 166598788) has the molecular formula C17H24N6O5S and a molecular weight of 424.48 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;formic acid.

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;formic acid
PubChem CID166598788
Molecular FormulaC17H24N6O5S
Molecular Weight424.48 g/mol
Exact Mass424.15
IUPAC NameN-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide;formic acid
SMILESCCn1cnnc1CCNC(=O)[C@H]1C[C@H](NC(=O)c2cscn2)[C@@H](O)C1.O=CO
InChIInChI=1S/C16H22N6O3S.CH2O2/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;2-1-3/h7-11,13,23H,2-6H2,1H3,(H,17,24)(H,20,25);1H,(H,2,3)/t10-,11-,13-;/m0./s1
InChIKeyKKORLDLHNUWHJS-SQRKDXEHSA-N
XLogP-0.32
TPSA159.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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;formic acid?
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;formic acid (CID 166598788) is N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide;formic acid.
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;formic acid?
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;formic acid is CCn1cnnc1CCNC(=O)[C@H]1C[C@H](NC(=O)c2cscn2)[C@@H](O)C1.O=CO.
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;formic acid?
The InChIKey is KKORLDLHNUWHJS-SQRKDXEHSA-N. The full InChI is InChI=1S/C16H22N6O3S.CH2O2/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;2-1-3/h7-11,13,23H,2-6H2,1H3,(H,17,24)(H,20,25);1H,(H,2,3)/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;formic acid?
N-[(1S,2S,4S)-4-[2-(4-ethyl-1,2,4-triazol-3-yl)ethylcarbamoyl]-2-hydroxycyclopentyl]-1,3-thiazole-4-carboxamide;formic acid has a molecular weight of 424.48 g/mol, XLogP of -0.32, 7 rotatable bonds, 4 hydrogen bond donors, and 9 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;formic acid is sourced from PubChem (CID 166598788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).