2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide

C21H27N3O2S — CID 4621295

IUPAC2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H27N3O2S/c1-5-14(3)19(24-21(22)26)20(25)23-16-8-10-17(11-9-16)27-18-12-13(2)6-7-15(18)4/h6-12,14,19H,5H2,1-4H3,(H,23,25)(H3,22,24,26)
InChIKeyOGDFMGQJGZLYOL-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.48
Rot. Bonds7

About 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide

2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide (PubChem CID 4621295) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide.

Molecular Properties

Compound Name2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide
PubChem CID4621295
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H27N3O2S/c1-5-14(3)19(24-21(22)26)20(25)23-16-8-10-17(11-9-16)27-18-12-13(2)6-7-15(18)4/h6-12,14,19H,5H2,1-4H3,(H,23,25)(H3,22,24,26)
InChIKeyOGDFMGQJGZLYOL-UHFFFAOYSA-N
XLogP4.48
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-N-(4-acetamidophenyl)-2-(carbamoylamino)-3-methylpentanamide
CID 2093787
4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzamide
CID 24640883
2-(carbamoylamino)-3-methyl-N-(4-propan-2-ylphenyl)pentanamide
CID 42908939
2-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-3-methylpentanamide
CID 64792800
2-(carbamoylamino)-3-methyl-N-(4-phenylphenyl)pentanamide
CID 4785458
2-(carbamoylamino)-N-[4-(2-hydroxyethyl)phenyl]-3-methylpentanamide
CID 61221427
2-amino-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-4-methylsulfonylbutanamide
CID 119955895
ethyl 2-[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl]sulfanylacetate
CID 18277337
2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 4780829
(2S,3R)-2-(carbamoylamino)-3-methyl-N-[4-(propan-2-ylsulfamoyl)phenyl]pentanamide
CID 2569295
2-(carbamoylamino)-3-methyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 3924237
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 2-methoxyacetate
CID 7776150

Frequently Asked Questions

What is the IUPAC name of 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide?
The IUPAC name of 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide (CID 4621295) is 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide.
What is the SMILES notation for 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide?
The canonical SMILES for 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide is CCC(C)C(NC(N)=O)C(=O)Nc1ccc(Sc2cc(C)ccc2C)cc1.
What is the InChIKey of 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide?
The InChIKey is OGDFMGQJGZLYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-5-14(3)19(24-21(22)26)20(25)23-16-8-10-17(11-9-16)27-18-12-13(2)6-7-15(18)4/h6-12,14,19H,5H2,1-4H3,(H,23,25)(H3,22,24,26).
What are the key properties of 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide?
2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide has a molecular weight of 385.53 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carbamoylamino)-N-[4-(2,5-dimethylphenyl)sulfanylphenyl]-3-methylpentanamide is sourced from PubChem (CID 4621295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).