4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide

C25H24N4O2S — CID 142713381

IUPAC4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCC(C(=O)NCc1ccccn1)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C25H24N4O2S/c1-3-20(24(31)27-16-19-8-6-7-15-26-19)29-21-9-4-5-10-22(21)32-25(29)28-23(30)18-13-11-17(2)12-14-18/h4-15,20H,3,16H2,1-2H3,(H,27,31)/b28-25-
InChIKeyBRVJILIJSDYSMU-FVDSYPCUSA-N
MW444.56 g/mol
LogP4.41
Rot. Bonds6

About 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide

4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide (PubChem CID 142713381) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
PubChem CID142713381
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
SMILESCCC(C(=O)NCc1ccccn1)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21
InChIInChI=1S/C25H24N4O2S/c1-3-20(24(31)27-16-19-8-6-7-15-26-19)29-21-9-4-5-10-22(21)32-25(29)28-23(30)18-13-11-17(2)12-14-18/h4-15,20H,3,16H2,1-2H3,(H,27,31)/b28-25-
InChIKeyBRVJILIJSDYSMU-FVDSYPCUSA-N
XLogP4.41
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[3-[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide
CID 142713306
N-[3-(1-aminooxybutan-2-yl)-1,3-benzothiazol-2-ylidene]-4-methylbenzamide
CID 142713495
ethyl 2-fluoro-2-[2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 142713397
methyl 2-[2-[4-(chloromethyl)benzoyl]imino-1,3-benzothiazol-3-yl]butanoate
CID 142713463
3,4-dichloro-N-[3-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-thiazol-2-ylidene]benzamide
CID 93306605
methyl 3-[[3-(1-ethoxy-1-oxobutan-2-yl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 142713478
ethyl 2-[2-(2H-benzotriazole-5-carbonylimino)-1,3-benzothiazol-3-yl]butanoate
CID 89461318
methyl 2-[5-benzamido-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoate
CID 142713261
2-[6-(4-fluorophenyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 71538981
2-[2-(4-methylbenzoyl)imino-6-thiophen-3-yl-1,3-benzothiazol-3-yl]butanoic acid
CID 71538980
2-[6-(azetidine-1-carbonyl)-2-(4-methylbenzoyl)imino-1,3-benzothiazol-3-yl]butanoic acid
CID 89461750
2-ethyl-N-(pyridin-2-ylmethyl)butanamide
CID 5055685

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
The IUPAC name of 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide (CID 142713381) is 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide.
What is the SMILES notation for 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
The canonical SMILES for 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide is CCC(C(=O)NCc1ccccn1)n1/c(=N/C(=O)c2ccc(C)cc2)sc2ccccc21.
What is the InChIKey of 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
The InChIKey is BRVJILIJSDYSMU-FVDSYPCUSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-3-20(24(31)27-16-19-8-6-7-15-26-19)29-21-9-4-5-10-22(21)32-25(29)28-23(30)18-13-11-17(2)12-14-18/h4-15,20H,3,16H2,1-2H3,(H,27,31)/b28-25-.
What are the key properties of 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide?
4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide has a molecular weight of 444.56 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]-1,3-benzothiazol-2-ylidene]benzamide is sourced from PubChem (CID 142713381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).