4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide

C22H21N5OS — CID 24599697

IUPAC4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
SMILESO=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H21N5OS/c28-21(17-6-4-16(5-7-17)15-27-13-3-10-23-27)24-18-8-9-19-20(14-18)29-22(25-19)26-11-1-2-12-26/h3-10,13-14H,1-2,11-12,15H2,(H,24,28)
InChIKeyNBEJFTYOQMQMRO-UHFFFAOYSA-N
MW403.51 g/mol
LogP4.39
Rot. Bonds5

About 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide

4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide (PubChem CID 24599697) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide.

Molecular Properties

Compound Name4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
PubChem CID24599697
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
SMILESO=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccc(Cn2cccn2)cc1
InChIInChI=1S/C22H21N5OS/c28-21(17-6-4-16(5-7-17)15-27-13-3-10-23-27)24-18-8-9-19-20(14-18)29-22(25-19)26-11-1-2-12-26/h3-10,13-14H,1-2,11-12,15H2,(H,24,28)
InChIKeyNBEJFTYOQMQMRO-UHFFFAOYSA-N
XLogP4.39
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-[4-(pyrazol-1-ylmethyl)phenyl]benzamide
CID 24630817
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 134036027
4-[[2-(1-methylimidazol-2-yl)sulfanylacetyl]amino]-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599696
N-(4-methylphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 46261514
2-amino-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)acetamide
CID 119839201
2-bromo-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 42013873
4-(2-methoxyethylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 24599690
3-(propylsulfamoyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide
CID 42319130
N-(2-methyl-1,3-benzoxazol-6-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 86921797
N-(4-methoxyphenyl)-2-piperidin-1-yl-1,3-benzothiazole-6-carboxamide
CID 118618781
2-chloro-4-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]benzamide
CID 39170149
6-morpholin-4-yl-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)pyridine-3-carboxamide
CID 24609066

Frequently Asked Questions

What is the IUPAC name of 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The IUPAC name of 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide (CID 24599697) is 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide.
What is the SMILES notation for 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The canonical SMILES for 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide is O=C(Nc1ccc2nc(N3CCCC3)sc2c1)c1ccc(Cn2cccn2)cc1.
What is the InChIKey of 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
The InChIKey is NBEJFTYOQMQMRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c28-21(17-6-4-16(5-7-17)15-27-13-3-10-23-27)24-18-8-9-19-20(14-18)29-22(25-19)26-11-1-2-12-26/h3-10,13-14H,1-2,11-12,15H2,(H,24,28).
What are the key properties of 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide?
4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide has a molecular weight of 403.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyrazol-1-ylmethyl)-N-(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl)benzamide is sourced from PubChem (CID 24599697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).