N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide

C20H21FN3OS+ — CID 7436713

IUPACN-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
SMILESO=C(c1ccc(F)cc1)N(CC[NH+]1CCCC1)c1nc2ccccc2s1
InChIInChI=1S/C20H20FN3OS/c21-16-9-7-15(8-10-16)19(25)24(14-13-23-11-3-4-12-23)20-22-17-5-1-2-6-18(17)26-20/h1-2,5-10H,3-4,11-14H2/p+1
InChIKeyMVJSLDNQXMCRHY-UHFFFAOYSA-O
MW370.47 g/mol
LogP2.76
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide

N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide (PubChem CID 7436713) has the molecular formula C20H21FN3OS+ and a molecular weight of 370.47 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
PubChem CID7436713
Molecular FormulaC20H21FN3OS+
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide
SMILESO=C(c1ccc(F)cc1)N(CC[NH+]1CCCC1)c1nc2ccccc2s1
InChIInChI=1S/C20H20FN3OS/c21-16-9-7-15(8-10-16)19(25)24(14-13-23-11-3-4-12-23)20-22-17-5-1-2-6-18(17)26-20/h1-2,5-10H,3-4,11-14H2/p+1
InChIKeyMVJSLDNQXMCRHY-UHFFFAOYSA-O
XLogP2.76
TPSA37.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-fluorobenzamide;hydrochloride
CID 44922628
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 6487734
N-(1,3-benzothiazol-2-yl)-3-chloro-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622230
N-(1,3-benzothiazol-2-yl)-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)benzamide
CID 7622224
N-(1,3-benzothiazol-2-yl)-5-chloro-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
CID 7622257
N-(1,3-benzothiazol-2-yl)-4-ethoxy-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7615505
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4-methylsulfanylbenzamide;hydrochloride
CID 44927848
N-(1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)butanamide
CID 7622271
N-(1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-3-fluorobenzamide
CID 7294738
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)thiophene-2-carboxamide
CID 7622719
N-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2,6-difluorobenzamide
CID 6487729
N-(1,3-benzothiazol-2-yl)-N-ethyl-2-(4-fluorophenyl)acetamide
CID 30797489

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide (CID 7436713) is N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide is O=C(c1ccc(F)cc1)N(CC[NH+]1CCCC1)c1nc2ccccc2s1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide?
The InChIKey is MVJSLDNQXMCRHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H20FN3OS/c21-16-9-7-15(8-10-16)19(25)24(14-13-23-11-3-4-12-23)20-22-17-5-1-2-6-18(17)26-20/h1-2,5-10H,3-4,11-14H2/p+1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide?
N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide has a molecular weight of 370.47 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-fluoro-N-(2-pyrrolidin-1-ium-1-ylethyl)benzamide is sourced from PubChem (CID 7436713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).