3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide

C21H32N4O3S — CID 56557001

IUPAC3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)Nc2ccccc2SCCC(N)=O)CC1
InChIInChI=1S/C21H32N4O3S/c1-3-15(4-2)20(27)25-12-9-16(10-13-25)23-21(28)24-17-7-5-6-8-18(17)29-14-11-19(22)26/h5-8,15-16H,3-4,9-14H2,1-2H3,(H2,22,26)(H2,23,24,28)
InChIKeyFUWKKGBLYNDGGZ-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.20
Rot. Bonds9

About 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide

3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide (PubChem CID 56557001) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound Name3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide
PubChem CID56557001
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide
SMILESCCC(CC)C(=O)N1CCC(NC(=O)Nc2ccccc2SCCC(N)=O)CC1
InChIInChI=1S/C21H32N4O3S/c1-3-15(4-2)20(27)25-12-9-16(10-13-25)23-21(28)24-17-7-5-6-8-18(17)29-14-11-19(22)26/h5-8,15-16H,3-4,9-14H2,1-2H3,(H2,22,26)(H2,23,24,28)
InChIKeyFUWKKGBLYNDGGZ-UHFFFAOYSA-N
XLogP3.20
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-piperidin-1-ylphenyl)urea
CID 55816831
(3R,5S)-N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-3,5-dimethylazepane-1-carboxamide
CID 124568958
ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 47033315
1-benzyl-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 110820100
1-(4-bromo-2-chlorophenyl)-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 52662196
N-[1-(2,2-diphenylacetyl)piperidin-4-yl]-2-ethylbutanamide
CID 108555568
1-(2-ethoxy-4-fluorophenyl)-3-[1-(2-ethylbutanoyl)piperidin-4-yl]urea
CID 55819670
3-acetamido-N-(2-propylsulfanylphenyl)pyrrolidine-1-carboxamide
CID 72885788
1-[[2-(3-amino-3-oxopropyl)sulfanylphenyl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102324
N-[1-(2-ethylbutanoyl)piperidin-4-yl]-3-(2-nitroanilino)propanamide
CID 55950137
4-(aminomethyl)-N-[1-(2-ethylbutanoyl)piperidin-4-yl]benzamide
CID 119289463
1-ethyl-3-[1-[(2R)-2-phenylbutanoyl]piperidin-4-yl]urea
CID 95303034

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide?
The IUPAC name of 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide (CID 56557001) is 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide.
What is the SMILES notation for 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide?
The canonical SMILES for 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide is CCC(CC)C(=O)N1CCC(NC(=O)Nc2ccccc2SCCC(N)=O)CC1.
What is the InChIKey of 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide?
The InChIKey is FUWKKGBLYNDGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-3-15(4-2)20(27)25-12-9-16(10-13-25)23-21(28)24-17-7-5-6-8-18(17)29-14-11-19(22)26/h5-8,15-16H,3-4,9-14H2,1-2H3,(H2,22,26)(H2,23,24,28).
What are the key properties of 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide?
3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide has a molecular weight of 420.58 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 56557001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).