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

C20H25N5O3S2 — CID 56649049

IUPAC1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2nc(CNS(C)(=O)=O)cs2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H25N5O3S2/c1-20(2,3)17-10-16(25(24-17)12-14-8-6-5-7-9-14)18(26)23-19-22-15(13-29-19)11-21-30(4,27)28/h5-10,13,21H,11-12H2,1-4H3,(H,22,23,26)
InChIKeyYTXLFKLUNQRLBN-UHFFFAOYSA-N
MW447.59 g/mol
LogP2.99
Rot. Bonds7

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

1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide (PubChem CID 56649049) has the molecular formula C20H25N5O3S2 and a molecular weight of 447.59 g/mol. Its IUPAC name is 1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
PubChem CID56649049
Molecular FormulaC20H25N5O3S2
Molecular Weight447.59 g/mol
Exact Mass447.14
IUPAC Name1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide
SMILESCC(C)(C)c1cc(C(=O)Nc2nc(CNS(C)(=O)=O)cs2)n(Cc2ccccc2)n1
InChIInChI=1S/C20H25N5O3S2/c1-20(2,3)17-10-16(25(24-17)12-14-8-6-5-7-9-14)18(26)23-19-22-15(13-29-19)11-21-30(4,27)28/h5-10,13,21H,11-12H2,1-4H3,(H,22,23,26)
InChIKeyYTXLFKLUNQRLBN-UHFFFAOYSA-N
XLogP2.99
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.59
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
1,3-diphenyl-N-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrazole-5-carboxamide
CID 2463063
3-(tert-butyl)-N-[4-(3-chloro-4-methylphenyl)-5-methyl-1,3-thiazol-2-yl]-1-methyl-1H-pyrazole-5-carboxamide
CID 2814453

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
The IUPAC name of 1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide (CID 56649049) is 1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide.
What is the SMILES notation for 1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
The canonical SMILES for 1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide is CC(C)(C)c1cc(C(=O)Nc2nc(CNS(C)(=O)=O)cs2)n(Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
The InChIKey is YTXLFKLUNQRLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S2/c1-20(2,3)17-10-16(25(24-17)12-14-8-6-5-7-9-14)18(26)23-19-22-15(13-29-19)11-21-30(4,27)28/h5-10,13,21H,11-12H2,1-4H3,(H,22,23,26).
What are the key properties of 1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide?
1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide has a molecular weight of 447.59 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-tert-butyl-N-[4-(methanesulfonamidomethyl)-1,3-thiazol-2-yl]pyrazole-5-carboxamide is sourced from PubChem (CID 56649049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).