N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide

C17H24N4O3S2 — CID 95859726

IUPACN-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(NC(=O)c2nc(C)sc2CC(C)C)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H24N4O3S2/c1-10(2)7-14-16(18-12(4)25-14)17(22)19-15-8-11(3)20-21(15)13-5-6-26(23,24)9-13/h8,10,13H,5-7,9H2,1-4H3,(H,19,22)/t13-/m1/s1
InChIKeyJBZKJHSDDHYXHX-CYBMUJFWSA-N
MW396.54 g/mol
LogP2.77
Rot. Bonds5

About N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide

N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide (PubChem CID 95859726) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide
PubChem CID95859726
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC NameN-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide
SMILESCc1cc(NC(=O)c2nc(C)sc2CC(C)C)n([C@@H]2CCS(=O)(=O)C2)n1
InChIInChI=1S/C17H24N4O3S2/c1-10(2)7-14-16(18-12(4)25-14)17(22)19-15-8-11(3)20-21(15)13-5-6-26(23,24)9-13/h8,10,13H,5-7,9H2,1-4H3,(H,19,22)/t13-/m1/s1
InChIKeyJBZKJHSDDHYXHX-CYBMUJFWSA-N
XLogP2.77
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-cyclopropyl-N-(4,5-dimethylthiazol-2-yl)-1-(1,1-dioxidotetrahydrothiophen-3-yl)-1H-pyrazole-3-carboxamide
CID 16849791
N-[3-cyclopropyl-1-[(3S)-1,1-dioxothiolan-3-yl]pyrazol-5-yl]-1,3-thiazole-4-carboxamide
CID 164629893
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-(4-fluorophenyl)-1,3-thiazole-4-carboxamide
CID 78846408
1-(11-Dioxo-1lambda6-thiolan-3-YL)-N-(4-methyl-13-thiazol-2-YL)-5-(propan-2-YL)-1H-pyrazole-3-carboxamide
CID 20997416
N-(4,5-Dimethyl-1,3-thiazol-2-YL)-1-(1,1-dioxidotetrahydro-3-thiophenyl)-5-isopropyl-1H-pyrazole-3-carboxamide
CID 20997417
1-(1,1-Dioxidotetrahydro-3-thiophenyl)-5-isopropyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-YL)-1H-pyrazole-3-carboxamide
CID 20997420
2-butan-2-ylsulfonyl-N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methylpropanamide;2-butan-2-ylsulfonyl-N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methylpropanamide
CID 87609574
5-[(3-cyclopropyl-1-methylpyrazol-5-yl)amino]-2-methyl-N-(4-methyl-1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 90925263
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-methyl-2-methylsulfonylpropanamide;N-(4-tert-butyl-1,3-thiazol-2-yl)-2-methyl-2-methylsulfonylpropanamide
CID 161102133
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyrazole-3-carboxamide
CID 21008541
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrazole-3-carboxamide
CID 21008542
5-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 21008545

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide (CID 95859726) is N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide is Cc1cc(NC(=O)c2nc(C)sc2CC(C)C)n([C@@H]2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is JBZKJHSDDHYXHX-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-10(2)7-14-16(18-12(4)25-14)17(22)19-15-8-11(3)20-21(15)13-5-6-26(23,24)9-13/h8,10,13H,5-7,9H2,1-4H3,(H,19,22)/t13-/m1/s1.
What are the key properties of N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide?
N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-5-(2-methylpropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 95859726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).