1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide

C25H20N4O2S — CID 129051290

IUPAC1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2ccccc2CNC(=O)c2cnn(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C25H20N4O2S/c1-31-20-12-10-17(11-13-20)21-7-3-2-6-18(21)14-26-24(30)19-15-27-29(16-19)25-28-22-8-4-5-9-23(22)32-25/h2-13,15-16H,14H2,1H3,(H,26,30)
InChIKeyDYXQTOMEEWTTGS-UHFFFAOYSA-N
MW440.53 g/mol
LogP5.09
Rot. Bonds6

About 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide

1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 129051290) has the molecular formula C25H20N4O2S and a molecular weight of 440.53 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID129051290
Molecular FormulaC25H20N4O2S
Molecular Weight440.53 g/mol
Exact Mass440.13
IUPAC Name1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOc1ccc(-c2ccccc2CNC(=O)c2cnn(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C25H20N4O2S/c1-31-20-12-10-17(11-13-20)21-7-3-2-6-18(21)14-26-24(30)19-15-27-29(16-19)25-28-22-8-4-5-9-23(22)32-25/h2-13,15-16H,14H2,1H3,(H,26,30)
InChIKeyDYXQTOMEEWTTGS-UHFFFAOYSA-N
XLogP5.09
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methylphenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129050602
1-(1,3-benzothiazol-2-yl)-N-[[2-(3-fluorophenyl)phenyl]methyl]pyrazole-4-carboxamide
CID 129051124
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]-N-[[2-(4-fluorophenyl)phenyl]methyl]ethenamine
CID 145294507
1-(1,3-benzothiazol-2-yl)-N-[(4-fluoro-2-methylphenyl)methyl]pyrazole-4-carboxamide
CID 129031689
1-(1,3-benzothiazol-2-yl)-N-[(3,5-difluorophenyl)methyl]pyrazole-4-carboxamide
CID 129051251
1-[1-(1,3-benzothiazol-2-yl)pyrazol-4-yl]ethanone
CID 129050561
1-(1,3-benzothiazol-2-yl)-N-[[3-chloro-5-(trifluoromethoxy)phenyl]methyl]pyrazole-4-carboxamide
CID 129031697
N-(1,3-benzothiazol-2-ylmethyl)-1-phenylpyrazole-4-carboxamide
CID 24543290
1-(1,3-benzothiazol-2-yl)-N-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 129031655
N-(1,3-benzothiazol-2-ylmethyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 55773919
1-(1,3-benzothiazol-2-yl)-N-[(5-chloro-2-fluorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 129051125
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)acetamide
CID 18110654

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide (CID 129051290) is 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide is COc1ccc(-c2ccccc2CNC(=O)c2cnn(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is DYXQTOMEEWTTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O2S/c1-31-20-12-10-17(11-13-20)21-7-3-2-6-18(21)14-26-24(30)19-15-27-29(16-19)25-28-22-8-4-5-9-23(22)32-25/h2-13,15-16H,14H2,1H3,(H,26,30).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide?
1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-N-[[2-(4-methoxyphenyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 129051290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).