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

C17H24N4O3S2 — CID 95859221

IUPAC4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)sc1C(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O3S2/c1-4-5-6-14-16(25-12(3)18-14)17(22)19-15-9-11(2)20-21(15)13-7-8-26(23,24)10-13/h9,13H,4-8,10H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyHPYFXKMWWIFUHO-CYBMUJFWSA-N
MW396.54 g/mol
LogP2.91
Rot. Bonds6

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

4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 95859221) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID95859221
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCCCCc1nc(C)sc1C(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H24N4O3S2/c1-4-5-6-14-16(25-12(3)18-14)17(22)19-15-9-11(2)20-21(15)13-7-8-26(23,24)10-13/h9,13H,4-8,10H2,1-3H3,(H,19,22)/t13-/m1/s1
InChIKeyHPYFXKMWWIFUHO-CYBMUJFWSA-N
XLogP2.91
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-[(3S)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-4-phenyl-1,3-thiazole-5-carboxamide
CID 95859205
[2-[[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]amino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 18292356
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 51194492
ethyl N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]carbamate
CID 99976088
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 63049746
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-4-imidazol-1-ylbenzamide
CID 47785451
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-phenylpyrimidine-5-carboxamide
CID 47781441
2-cyclohexyl-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]acetamide
CID 78805795
4-benzamido-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]benzamide
CID 55556997
4-(3,5-dimethylpyrazol-1-yl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]benzamide
CID 39974922
2-(2,4-dichloro-6-methyl-3-pyridinyl)-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]acetamide
CID 39974928
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-3,4-dimethoxybenzamide
CID 51194437

Frequently Asked Questions

What is the IUPAC name of 4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide (CID 95859221) is 4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide is CCCCc1nc(C)sc1C(=O)Nc1cc(C)nn1[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is HPYFXKMWWIFUHO-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-4-5-6-14-16(25-12(3)18-14)17(22)19-15-9-11(2)20-21(15)13-7-8-26(23,24)10-13/h9,13H,4-8,10H2,1-3H3,(H,19,22)/t13-/m1/s1.
What are the key properties of 4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide?
4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 396.54 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-N-[2-[(3R)-1,1-dioxothiolan-3-yl]-5-methylpyrazol-3-yl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 95859221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).