N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

C20H23N3O4S — CID 17449804

IUPACN-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H23N3O4S/c1-27-17-6-4-3-5-15(17)19(25)23-16(11-12-28-2)20(26)22-14-9-7-13(8-10-14)18(21)24/h3-10,16H,11-12H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyIWAQXVUCAKPFQJ-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.28
Rot. Bonds9

About N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide

N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (PubChem CID 17449804) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
PubChem CID17449804
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)NC(CCSC)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C20H23N3O4S/c1-27-17-6-4-3-5-15(17)19(25)23-16(11-12-28-2)20(26)22-14-9-7-13(8-10-14)18(21)24/h3-10,16H,11-12H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25)
InChIKeyIWAQXVUCAKPFQJ-UHFFFAOYSA-N
XLogP2.28
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(4-tert-butylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43001768
N-[(2R)-1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-chlorobenzamide
CID 26636597
N-[1-(2-hydroxyanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 43018299
N-[(2S)-1-(3-chloro-4-fluoroanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 2458173
methyl 4-[[(2S)-2-[(2-chlorobenzoyl)amino]-4-methylsulfanylbutanoyl]amino]benzoate
CID 7965942
N-[1-[2-(4-chlorobenzoyl)hydrazinyl]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 46651561
ethyl (2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 35526508
N-[1-[4-(2,3-dihydroindol-1-yl)anilino]-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide
CID 55963868
(2R)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451201
(2S)-2-[(2-methoxybenzoyl)amino]-4-methylsulfanylbutanoate
CID 2451199
2-methoxy-N-[(2R)-4-methylsulfanyl-1-oxo-1-(prop-2-ynylamino)butan-2-yl]benzamide
CID 9267245
2-methoxy-N-[4-methylsulfanyl-1-oxo-1-[[4-(propan-2-ylcarbamoylamino)phenyl]methylamino]butan-2-yl]benzamide
CID 55693632

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The IUPAC name of N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide (CID 17449804) is N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide.
What is the SMILES notation for N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The canonical SMILES for N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is COc1ccccc1C(=O)NC(CCSC)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
The InChIKey is IWAQXVUCAKPFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O4S/c1-27-17-6-4-3-5-15(17)19(25)23-16(11-12-28-2)20(26)22-14-9-7-13(8-10-14)18(21)24/h3-10,16H,11-12H2,1-2H3,(H2,21,24)(H,22,26)(H,23,25).
What are the key properties of N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide?
N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide has a molecular weight of 401.49 g/mol, XLogP of 2.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-carbamoylanilino)-4-methylsulfanyl-1-oxobutan-2-yl]-2-methoxybenzamide is sourced from PubChem (CID 17449804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).