N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide

C17H13F4N3OS — CID 57436450

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C17H13F4N3OS/c18-13-9-10(5-6-12(13)17(19,20)21)16(25)23-8-7-22-15-11-3-1-2-4-14(11)26-24-15/h1-6,9H,7-8H2,(H,22,24)(H,23,25)
InChIKeyHMUMTPUIXWDYCT-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.30
Rot. Bonds5

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 57436450) has the molecular formula C17H13F4N3OS and a molecular weight of 383.37 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
PubChem CID57436450
Molecular FormulaC17H13F4N3OS
Molecular Weight383.37 g/mol
Exact Mass383.07
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C17H13F4N3OS/c18-13-9-10(5-6-12(13)17(19,20)21)16(25)23-8-7-22-15-11-3-1-2-4-14(11)26-24-15/h1-6,9H,7-8H2,(H,22,24)(H,23,25)
InChIKeyHMUMTPUIXWDYCT-UHFFFAOYSA-N
XLogP4.30
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2,5-difluorobenzamide
CID 57436445
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
CID 57436330
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-chloro-2-methoxyphenyl)benzamide
CID 58727173
N-(3-aminopropyl)-3-fluoro-4-(trifluoromethyl)benzamide
CID 118973559
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
tert-butyl 2-[4-[2-(1,2-benzothiazol-3-ylamino)ethylcarbamoyl]phenoxy]acetate
CID 58726992
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-(5-methyl-3-oxo-1H-pyrazol-2-yl)benzamide
CID 91103732
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]quinoline-2-carboxamide
CID 11856362
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-methylpyridine-2-carboxamide
CID 11856359

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide (CID 57436450) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide is O=C(NCCNc1nsc2ccccc12)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide?
The InChIKey is HMUMTPUIXWDYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4N3OS/c18-13-9-10(5-6-12(13)17(19,20)21)16(25)23-8-7-22-15-11-3-1-2-4-14(11)26-24-15/h1-6,9H,7-8H2,(H,22,24)(H,23,25).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 383.37 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 57436450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).