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

C20H21N3OS — CID 55985259

IUPACN-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1cccc2sc(NC(=O)c3cccc(CN4CCCC4)c3)nc12
InChIInChI=1S/C20H21N3OS/c1-14-6-4-9-17-18(14)21-20(25-17)22-19(24)16-8-5-7-15(12-16)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,22,24)
InChIKeyKFMGIAZXVXHMMF-UHFFFAOYSA-N
MW351.48 g/mol
LogP4.45
Rot. Bonds4

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

N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide (PubChem CID 55985259) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
PubChem CID55985259
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC NameN-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
SMILESCc1cccc2sc(NC(=O)c3cccc(CN4CCCC4)c3)nc12
InChIInChI=1S/C20H21N3OS/c1-14-6-4-9-17-18(14)21-20(25-17)22-19(24)16-8-5-7-15(12-16)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,22,24)
InChIKeyKFMGIAZXVXHMMF-UHFFFAOYSA-N
XLogP4.45
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-1,3-benzothiazol-2-yl)-3-(methylsulfinylmethyl)benzamide
CID 18138513
N-(5-methyl-1,3-thiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 52730864
N-(4-methyl-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7266872
N-(4-methyl-1,3-benzothiazol-2-yl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2640846
N-(4-methyl-1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 8840391
4-butyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 4551607
3-methoxy-4-methyl-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126566
N-(4-methyl-1,3-benzothiazol-2-yl)-13-oxo-6,7,8,9,10,11-hexahydroazocino[2,1-b]quinazoline-3-carboxamide
CID 8927685
4-acetamido-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 974126
2-[4-[(4-methyl-1,3-benzothiazol-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19500585
1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)pyrazole-4-carboxamide
CID 18132563
N-(4-methyl-3-nitrophenyl)-3-(pyrrolidin-1-ylmethyl)benzamide
CID 60560572

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide?
The IUPAC name of N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide (CID 55985259) is N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide.
What is the SMILES notation for N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide?
The canonical SMILES for N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide is Cc1cccc2sc(NC(=O)c3cccc(CN4CCCC4)c3)nc12.
What is the InChIKey of N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide?
The InChIKey is KFMGIAZXVXHMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-14-6-4-9-17-18(14)21-20(25-17)22-19(24)16-8-5-7-15(12-16)13-23-10-2-3-11-23/h4-9,12H,2-3,10-11,13H2,1H3,(H,21,22,24).
What are the key properties of N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide?
N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide has a molecular weight of 351.48 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-1,3-benzothiazol-2-yl)-3-(pyrrolidin-1-ylmethyl)benzamide is sourced from PubChem (CID 55985259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).