N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

C24H23N3O4S — CID 42916668

IUPACN-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCCC(=O)Nc1ccc(-c2csc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)n2)cc1
InChIInChI=1S/C24H23N3O4S/c1-3-6-20(28)25-17-11-9-15(10-12-17)19-14-32-23(26-19)27-22(30)24(2)13-16-7-4-5-8-18(16)21(29)31-24/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,25,28)(H,26,27,30)
InChIKeyFLUFGTDBVJHRFC-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.66
Rot. Bonds6

About N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide

N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (PubChem CID 42916668) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
PubChem CID42916668
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
SMILESCCCC(=O)Nc1ccc(-c2csc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)n2)cc1
InChIInChI=1S/C24H23N3O4S/c1-3-6-20(28)25-17-11-9-15(10-12-17)19-14-32-23(26-19)27-22(30)24(2)13-16-7-4-5-8-18(16)21(29)31-24/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,25,28)(H,26,27,30)
InChIKeyFLUFGTDBVJHRFC-UHFFFAOYSA-N
XLogP4.66
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1-oxo-4H-isochromene-3-carboxamide
CID 25477860
N-[4-[4-(3-acetamidopropyl)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55382337
N-[4-(2-anilino-1,3-thiazol-4-yl)phenyl]butanamide
CID 935726
N-[4-[2-(benzylamino)-1,3-thiazol-4-yl]phenyl]butanamide
CID 9356285
N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-2-methylcyclopropane-1-carboxamide
CID 17417845
N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 9166885
N-[4-[2-(butanoylamino)-1,3-thiazol-4-yl]phenyl]furan-2-carboxamide
CID 17392556
(3R)-N-(4-bromophenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 1096273
(3S)-N-(4-tert-butylphenyl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 8569512
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]butanamide
CID 704241
N-(1-benzothiophen-5-yl)-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55477990
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide
CID 55715250

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The IUPAC name of N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide (CID 42916668) is N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide.
What is the SMILES notation for N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The canonical SMILES for N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is CCCC(=O)Nc1ccc(-c2csc(NC(=O)C3(C)Cc4ccccc4C(=O)O3)n2)cc1.
What is the InChIKey of N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
The InChIKey is FLUFGTDBVJHRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-3-6-20(28)25-17-11-9-15(10-12-17)19-14-32-23(26-19)27-22(30)24(2)13-16-7-4-5-8-18(16)21(29)31-24/h4-5,7-12,14H,3,6,13H2,1-2H3,(H,25,28)(H,26,27,30).
What are the key properties of N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide?
N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(butanoylamino)phenyl]-1,3-thiazol-2-yl]-3-methyl-1-oxo-4H-isochromene-3-carboxamide is sourced from PubChem (CID 42916668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).