1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide

C21H27N5OS — CID 56649050

IUPAC1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide
SMILESCN(C)Cc1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1
InChIInChI=1S/C21H27N5OS/c1-21(2,3)18-11-17(26(24-18)12-15-9-7-6-8-10-15)19(27)23-20-22-16(14-28-20)13-25(4)5/h6-11,14H,12-13H2,1-5H3,(H,22,23,27)
InChIKeyFHGAHIVOHMUBJC-UHFFFAOYSA-N
MW397.55 g/mol
LogP4.00
Rot. Bonds6

About 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide

1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide (PubChem CID 56649050) has the molecular formula C21H27N5OS and a molecular weight of 397.55 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide
PubChem CID56649050
Molecular FormulaC21H27N5OS
Molecular Weight397.55 g/mol
Exact Mass397.19
IUPAC Name1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide
SMILESCN(C)Cc1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1
InChIInChI=1S/C21H27N5OS/c1-21(2,3)18-11-17(26(24-18)12-15-9-7-6-8-10-15)19(27)23-20-22-16(14-28-20)13-25(4)5/h6-11,14H,12-13H2,1-5H3,(H,22,23,27)
InChIKeyFHGAHIVOHMUBJC-UHFFFAOYSA-N
XLogP4.00
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.55
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 661004
3-[(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 1223459
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
CID 2439795
N-(5-methyl-1,3-thiazol-2-yl)-1,3-diphenylpyrazole-5-carboxamide
CID 2468333
1,3-diphenyl-N-(1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 2477783
N,1-dibenzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]pyrazole-3-carboxamide
CID 46221409
N-[4-(aminomethyl)thiazol-2-yl]-2-benzyl-5-tert-butyl-pyrazole-3-carboxamide
CID 56643478
1-benzyl-3-tert-butyl-N-[4-(methylaminomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 56649051
1-benzyl-3-tert-butyl-N-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
CID 56649052
5-(4-fluorophenyl)-1,4-dimethyl-N-(4-methyl-1,3-thiazol-2-yl)pyrazole-3-carboxamide
CID 71580328
N-[4-cyclobutyl-5-(4-methylpiperazin-1-yl)-1,3-thiazol-2-yl]-1-methyl-5-phenylpyrazole-3-carboxamide
CID 155530174
2-[(1-methyl-3-phenylpyrazol-5-yl)amino]-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 24968116

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide (CID 56649050) is 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide is CN(C)Cc1csc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
The InChIKey is FHGAHIVOHMUBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5OS/c1-21(2,3)18-11-17(26(24-18)12-15-9-7-6-8-10-15)19(27)23-20-22-16(14-28-20)13-25(4)5/h6-11,14H,12-13H2,1-5H3,(H,22,23,27).
What are the key properties of 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide has a molecular weight of 397.55 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 56649050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).