2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide

C25H34N2O3S — CID 4029386

IUPAC2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide
SMILESCCCCCCCNC(=O)C(CSc1ccc(OCc2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C25H34N2O3S/c1-3-4-5-6-10-17-26-25(29)24(27-20(2)28)19-31-23-15-13-22(14-16-23)30-18-21-11-8-7-9-12-21/h7-9,11-16,24H,3-6,10,17-19H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyBQWLOQYSDCUOTK-UHFFFAOYSA-N
MW442.63 g/mol
LogP4.95
Rot. Bonds14

About 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide

2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide (PubChem CID 4029386) has the molecular formula C25H34N2O3S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide
PubChem CID4029386
Molecular FormulaC25H34N2O3S
Molecular Weight442.63 g/mol
Exact Mass442.23
IUPAC Name2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide
SMILESCCCCCCCNC(=O)C(CSc1ccc(OCc2ccccc2)cc1)NC(C)=O
InChIInChI=1S/C25H34N2O3S/c1-3-4-5-6-10-17-26-25(29)24(27-20(2)28)19-31-23-15-13-22(14-16-23)30-18-21-11-8-7-9-12-21/h7-9,11-16,24H,3-6,10,17-19H2,1-2H3,(H,26,29)(H,27,28)
InChIKeyBQWLOQYSDCUOTK-UHFFFAOYSA-N
XLogP4.95
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-acetamido-3-(4-phenylmethoxyphenyl)sulfanyl-N-(pyridin-3-ylmethyl)propanamide
CID 3917706
(2S)-2-acetamido-N-hexadecyl-3-phenylpropanamide
CID 101010140
N-[1-oxo-3-(4-phenylmethoxyphenyl)sulfanyl-1-piperidin-1-ylpropan-2-yl]acetamide
CID 3923340
N-[1-(azepan-1-yl)-1-oxo-3-(4-phenylmethoxyphenyl)sulfanylpropan-2-yl]acetamide
CID 4286432
2-acetamido-N-(2-phenylethyl)-3-phenylsulfanylpropanamide
CID 4286385
2-acetamido-N-(3-butoxypropyl)-3-(4-chlorophenyl)sulfanylpropanamide
CID 3306259
benzyl 4-acetamido-5-(octylamino)-5-oxopentanoate
CID 4685091
2-acetamido-3-(9-ethylcarbazol-3-yl)sulfanyl-N-heptylpropanamide
CID 4286433
2-acetamido-N-benzyl-3-(4-fluorophenyl)sulfanylpropanamide
CID 3441415
(2S)-2-[[(2S)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2R)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 10580113
(2R)-2-[[(2R)-2-acetamido-3-(4-phenylmethoxyphenyl)propanoyl]amino]-N-[(2S)-1-(dihexylamino)-1-oxopropan-2-yl]-3-methylbutanamide
CID 57084884
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide?
The IUPAC name of 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide (CID 4029386) is 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide.
What is the SMILES notation for 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide?
The canonical SMILES for 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide is CCCCCCCNC(=O)C(CSc1ccc(OCc2ccccc2)cc1)NC(C)=O.
What is the InChIKey of 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide?
The InChIKey is BQWLOQYSDCUOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S/c1-3-4-5-6-10-17-26-25(29)24(27-20(2)28)19-31-23-15-13-22(14-16-23)30-18-21-11-8-7-9-12-21/h7-9,11-16,24H,3-6,10,17-19H2,1-2H3,(H,26,29)(H,27,28).
What are the key properties of 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide?
2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide has a molecular weight of 442.63 g/mol, XLogP of 4.95, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-heptyl-3-(4-phenylmethoxyphenyl)sulfanylpropanamide is sourced from PubChem (CID 4029386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).