(1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide

C17H22N4OS — CID 97041231

IUPAC(1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(C)n(-c2nc(CCNC(=O)[C@@H]3CC=CCC3)cs2)n1
InChIInChI=1S/C17H22N4OS/c1-12-10-13(2)21(20-12)17-19-15(11-23-17)8-9-18-16(22)14-6-4-3-5-7-14/h3-4,10-11,14H,5-9H2,1-2H3,(H,18,22)/t14-/m1/s1
InChIKeyVSRYNBMHUYHAIZ-CQSZACIVSA-N
MW330.46 g/mol
LogP2.96
Rot. Bonds5

About (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide (PubChem CID 97041231) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide
PubChem CID97041231
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name(1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide
SMILESCc1cc(C)n(-c2nc(CCNC(=O)[C@@H]3CC=CCC3)cs2)n1
InChIInChI=1S/C17H22N4OS/c1-12-10-13(2)21(20-12)17-19-15(11-23-17)8-9-18-16(22)14-6-4-3-5-7-14/h3-4,10-11,14H,5-9H2,1-2H3,(H,18,22)/t14-/m1/s1
InChIKeyVSRYNBMHUYHAIZ-CQSZACIVSA-N
XLogP2.96
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-methylpiperidin-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 46968831
N-{[2-(1-pyrrolidinyl)-1,3-thiazol-4-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide
CID 70779660
3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)-N-(4-methylthiazol-2-yl)propanamide
CID 135885906
2-[3,5-Dimethyl-1-(4-methyl-1,3-thiazol-2-YL)-1H-pyrazol-4-YL]-1-(pyrrolidin-1-YL)ethan-1-one
CID 53003388
N-(2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazol-4-yl)ethyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
CID 71802058
N-(2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazol-4-yl)ethyl)-3-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)propanamide
CID 71802064
ethyl 4-((2-(2-(3,5-dimethyl-1H-pyrazol-1-yl)thiazol-4-yl)ethyl)amino)-4-oxobutanoate
CID 71802072
N-(2-(2-(1H-pyrazol-1-yl)thiazol-4-yl)ethyl)cyclopentanecarboxamide
CID 71802186
1-(Azepan-1-YL)-2-[2-(3,5-dimethyl-1H-pyrazol-1-YL)-1,3-thiazol-4-YL]ethan-1-one
CID 46265279
2-{2-[3,5-Dimethyl-4-(prop-2-EN-1-YL)-1H-pyrazol-1-YL]-1,3-thiazol-4-YL}-N-propylacetamide
CID 46269571
3-(2-amino-1,3-thiazol-4-yl)-N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)propanamide
CID 72837161
3-(2-amino-1,3-thiazol-4-yl)-N-[(2S)-2-(3,5-dimethylpyrazol-1-yl)propyl]propanamide
CID 97853130

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide (CID 97041231) is (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide is Cc1cc(C)n(-c2nc(CCNC(=O)[C@@H]3CC=CCC3)cs2)n1.
What is the InChIKey of (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is VSRYNBMHUYHAIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-12-10-13(2)21(20-12)17-19-15(11-23-17)8-9-18-16(22)14-6-4-3-5-7-14/h3-4,10-11,14H,5-9H2,1-2H3,(H,18,22)/t14-/m1/s1.
What are the key properties of (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 330.46 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 97041231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).