N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

C21H22ClN3OS — CID 3229424

IUPACN-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCN1CCCC1CCN(C(=O)c1ccccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C21H22ClN3OS/c1-24-13-6-7-15(24)12-14-25(20(26)16-8-2-3-9-17(16)22)21-23-18-10-4-5-11-19(18)27-21/h2-5,8-11,15H,6-7,12-14H2,1H3
InChIKeyYMRKISRHGWBVRA-UHFFFAOYSA-N
MW399.95 g/mol
LogP5.08
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide

N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (PubChem CID 3229424) has the molecular formula C21H22ClN3OS and a molecular weight of 399.95 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
PubChem CID3229424
Molecular FormulaC21H22ClN3OS
Molecular Weight399.95 g/mol
Exact Mass399.12
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
SMILESCN1CCCC1CCN(C(=O)c1ccccc1Cl)c1nc2ccccc2s1
InChIInChI=1S/C21H22ClN3OS/c1-24-13-6-7-15(24)12-14-25(20(26)16-8-2-3-9-17(16)22)21-23-18-10-4-5-11-19(18)27-21/h2-5,8-11,15H,6-7,12-14H2,1H3
InChIKeyYMRKISRHGWBVRA-UHFFFAOYSA-N
XLogP5.08
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.95
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzothiazol-2-yl)-2-methoxy-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 3229425
2-chloro-N-(6-chloro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ylethyl)benzamide;hydrochloride
CID 44933409
N-(1,3-benzothiazol-2-yl)-N-(2-methoxyethyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 55546272
N-(1,3-benzothiazol-2-yl)-2-chloro-N-ethyl-4-fluorobenzamide
CID 34189759
2-chloro-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
CID 7510511
2-chloro-N-[2-(diethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
CID 41016530
2-chloro-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
CID 44925644
N-(1,3-benzothiazol-2-yl)-N-ethylspiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 16562134
N-(1,3-benzothiazol-2-yl)-N-(2-piperidin-1-ylethyl)furan-2-carboxamide
CID 1439044
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 6487734
2-chloro-N-[2-(diethylamino)ethyl]-N-(6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-yl)benzamide
CID 41345870
2-chloro-N-[2-(diethylamino)ethyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7511771

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide (CID 3229424) is N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is CN1CCCC1CCN(C(=O)c1ccccc1Cl)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
The InChIKey is YMRKISRHGWBVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3OS/c1-24-13-6-7-15(24)12-14-25(20(26)16-8-2-3-9-17(16)22)21-23-18-10-4-5-11-19(18)27-21/h2-5,8-11,15H,6-7,12-14H2,1H3.
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide?
N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide has a molecular weight of 399.95 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-chloro-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide is sourced from PubChem (CID 3229424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).