N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide

C17H22N4O2S — CID 95293819

IUPACN-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CCCC[C@@H]1OCCNC(=O)c1csc(-c2cnccn2)n1
InChIInChI=1S/C17H22N4O2S/c1-12-4-2-3-5-15(12)23-9-8-20-16(22)14-11-24-17(21-14)13-10-18-6-7-19-13/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,20,22)/t12-,15-/m0/s1
InChIKeyMQIDRVWPCVALOC-WFASDCNBSA-N
MW346.46 g/mol
LogP2.93
Rot. Bonds6

About N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide

N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 95293819) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide
PubChem CID95293819
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC NameN-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide
SMILESC[C@H]1CCCC[C@@H]1OCCNC(=O)c1csc(-c2cnccn2)n1
InChIInChI=1S/C17H22N4O2S/c1-12-4-2-3-5-15(12)23-9-8-20-16(22)14-11-24-17(21-14)13-10-18-6-7-19-13/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,20,22)/t12-,15-/m0/s1
InChIKeyMQIDRVWPCVALOC-WFASDCNBSA-N
XLogP2.93
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide (CID 95293819) is N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide is C[C@H]1CCCC[C@@H]1OCCNC(=O)c1csc(-c2cnccn2)n1.
What is the InChIKey of N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is MQIDRVWPCVALOC-WFASDCNBSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-12-4-2-3-5-15(12)23-9-8-20-16(22)14-11-24-17(21-14)13-10-18-6-7-19-13/h6-7,10-12,15H,2-5,8-9H2,1H3,(H,20,22)/t12-,15-/m0/s1.
What are the key properties of N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide?
N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 346.46 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S)-2-methylcyclohexyl]oxyethyl]-2-pyrazin-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 95293819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).