N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide

C21H26N2O3S — CID 33031537

IUPACN-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c(C)s1
InChIInChI=1S/C21H26N2O3S/c1-13(2)11-21(26)23-17-7-5-16(6-8-17)22-20(25)10-9-19(24)18-12-14(3)27-15(18)4/h5-8,12-13H,9-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyNXAZITIGRNXONP-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.95
Rot. Bonds8

About N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide

N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide (PubChem CID 33031537) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide
PubChem CID33031537
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide
SMILESCc1cc(C(=O)CCC(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c(C)s1
InChIInChI=1S/C21H26N2O3S/c1-13(2)11-21(26)23-17-7-5-16(6-8-17)22-20(25)10-9-19(24)18-12-14(3)27-15(18)4/h5-8,12-13H,9-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyNXAZITIGRNXONP-UHFFFAOYSA-N
XLogP4.95
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide with MolForge

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Related Compounds

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 18282884
4-(2,5-dimethylthiophen-3-yl)-N-[4-(methylcarbamoylamino)phenyl]-4-oxobutanamide
CID 46518580
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-(4-phenylphenyl)butanamide
CID 7969004
4-(2,5-dimethylthiophen-3-yl)-4-oxo-N-pyridin-4-ylbutanamide
CID 27700487
N-(3,5-dimethoxyphenyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 17426438
N-(3-chloro-4-methoxyphenyl)-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 2469868
4-(2,5-dimethylthiophen-3-yl)-N-(4-methyl-3-nitrophenyl)-4-oxobutanamide
CID 26575505
4-(2,5-dimethylthiophen-3-yl)-N-(2-hydroxyphenyl)-4-oxobutanamide
CID 24535621
methyl 3-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]benzoate
CID 26886717
4-(2,5-dimethylthiophen-3-yl)-N-(4-ethoxy-3-methoxyphenyl)-4-oxobutanamide
CID 9102600
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoate
CID 7399958
ethyl 4-[4-(3-methylbutanoylamino)anilino]-4-oxobutanoate
CID 17193984

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide (CID 33031537) is N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide is Cc1cc(C(=O)CCC(=O)Nc2ccc(NC(=O)CC(C)C)cc2)c(C)s1.
What is the InChIKey of N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide?
The InChIKey is NXAZITIGRNXONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-13(2)11-21(26)23-17-7-5-16(6-8-17)22-20(25)10-9-19(24)18-12-14(3)27-15(18)4/h5-8,12-13H,9-11H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide?
N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide has a molecular weight of 386.52 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2,5-dimethylthiophen-3-yl)-4-oxobutanoyl]amino]phenyl]-3-methylbutanamide is sourced from PubChem (CID 33031537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).