N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide

C29H30N4O4S — CID 18912966

IUPACN-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C29H30N4O4S/c1-5-25(28(35)31-26-19(2)32(3)33(29(26)36)22-11-7-6-8-12-22)38-24-13-9-10-21(18-24)30-27(34)20-14-16-23(37-4)17-15-20/h6-18,25H,5H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyIVRQTUDFJICKAD-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.25
Rot. Bonds9

About N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide

N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 18912966) has the molecular formula C29H30N4O4S and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID18912966
Molecular FormulaC29H30N4O4S
Molecular Weight530.65 g/mol
Exact Mass530.20
IUPAC NameN-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
SMILESCCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C29H30N4O4S/c1-5-25(28(35)31-26-19(2)32(3)33(29(26)36)22-11-7-6-8-12-22)38-24-13-9-10-21(18-24)30-27(34)20-14-16-23(37-4)17-15-20/h6-18,25H,5H2,1-4H3,(H,30,34)(H,31,35)
InChIKeyIVRQTUDFJICKAD-UHFFFAOYSA-N
XLogP5.25
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18898530
4-methoxy-N-[3-[1-oxo-1-(4-phenoxyanilino)butan-2-yl]sulfanylphenyl]benzamide
CID 18903718
4-methoxy-N-[3-[1-(2-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]benzamide
CID 18903690
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylphenyl)sulfanylbutanamide
CID 23801450
N-[3-[1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18903710
N-[3-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 19299276
(2R)-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methoxyphenoxy)butanamide
CID 124561342
N-[3-[1-[(9-ethylcarbazol-3-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide
CID 18912963
methyl 2-[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanylbutanoylamino]-4-methyl-5-(phenylcarbamoyl)thiophene-3-carboxylate
CID 18909990
N-[3-[1-(2,6-dimethylanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907161
3-methoxy-N-[3-[1-oxo-1-[(5-oxo-1-phenyl-4H-pyrazol-3-yl)amino]butan-2-yl]sulfanylphenyl]benzamide
CID 18912887
N-[(E)-3-[3-(1-anilino-1-oxobutan-2-yl)sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19308907

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide (CID 18912966) is N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide is CCC(Sc1cccc(NC(=O)c2ccc(OC)cc2)c1)C(=O)Nc1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is IVRQTUDFJICKAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O4S/c1-5-25(28(35)31-26-19(2)32(3)33(29(26)36)22-11-7-6-8-12-22)38-24-13-9-10-21(18-24)30-27(34)20-14-16-23(37-4)17-15-20/h6-18,25H,5H2,1-4H3,(H,30,34)(H,31,35).
What are the key properties of N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide?
N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 530.65 g/mol, XLogP of 5.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 18912966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).