4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide

C18H17FN2OS — CID 2668630

IUPAC4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2OS/c19-14-10-8-13(9-11-14)12-20-17(22)6-3-7-18-21-15-4-1-2-5-16(15)23-18/h1-2,4-5,8-11H,3,6-7,12H2,(H,20,22)
InChIKeyYGXPZUAHCSTCAN-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.07
Rot. Bonds6

About 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide (PubChem CID 2668630) has the molecular formula C18H17FN2OS and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide
PubChem CID2668630
Molecular FormulaC18H17FN2OS
Molecular Weight328.41 g/mol
Exact Mass328.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide
SMILESO=C(CCCc1nc2ccccc2s1)NCc1ccc(F)cc1
InChIInChI=1S/C18H17FN2OS/c19-14-10-8-13(9-11-14)12-20-17(22)6-3-7-18-21-15-4-1-2-5-16(15)23-18/h1-2,4-5,8-11H,3,6-7,12H2,(H,20,22)
InChIKeyYGXPZUAHCSTCAN-UHFFFAOYSA-N
XLogP4.07
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Benthiavalicarb
CID 20593234
(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 9850077
Rwj-50353
CID 9872263
Rwj-51084
CID 5289320
Phosphinic acid, ((4-(2-benzothiazolyl)phenyl)methyl)(2-oxo-1-piperidinyl)-, ethyl ester
CID 13712232
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-3-(4-fluorophenyl)-2-(methylamino)propanoyl]pyrrolidine-2-carboxamide
CID 23646580
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-2-phenylacetyl]pyrrolidine-2-carboxamide
CID 23646588
(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 23646594
(2S)-N-[5-carbamimidamido-1-(6-fluoro-1,3-benzothiazol-2-yl)-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646610
H-Arg-Gln-Phe-Arg-benzothiazol-2-yl
CID 118720339
3-((2-Benzothiazolylmethyl)amino)-5-ethyl-6-methylpyridin-2(1H)-one
CID 453437
2-Ketobenzothiazole 23
CID 3348131

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide (CID 2668630) is 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide is O=C(CCCc1nc2ccccc2s1)NCc1ccc(F)cc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide?
The InChIKey is YGXPZUAHCSTCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2OS/c19-14-10-8-13(9-11-14)12-20-17(22)6-3-7-18-21-15-4-1-2-5-16(15)23-18/h1-2,4-5,8-11H,3,6-7,12H2,(H,20,22).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide has a molecular weight of 328.41 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[(4-fluorophenyl)methyl]butanamide is sourced from PubChem (CID 2668630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).