3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide

C25H27N3O3S — CID 55729504

IUPAC3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
SMILESCOc1ccc(SCCC(=O)NC(C)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-18(26-24(29)16-17-32-23-14-12-22(31-2)13-15-23)19-8-10-21(11-9-19)28-25(30)27-20-6-4-3-5-7-20/h3-15,18H,16-17H2,1-2H3,(H,26,29)(H2,27,28,30)
InChIKeyHGHZFCKVYHPECK-UHFFFAOYSA-N
MW449.58 g/mol
LogP5.70
Rot. Bonds9

About 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide

3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide (PubChem CID 55729504) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
PubChem CID55729504
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide
SMILESCOc1ccc(SCCC(=O)NC(C)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-18(26-24(29)16-17-32-23-14-12-22(31-2)13-15-23)19-8-10-21(11-9-19)28-25(30)27-20-6-4-3-5-7-20/h3-15,18H,16-17H2,1-2H3,(H,26,29)(H2,27,28,30)
InChIKeyHGHZFCKVYHPECK-UHFFFAOYSA-N
XLogP5.70
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.58
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methoxyphenyl)sulfanyl-N-[(1S)-1-phenylethyl]propanamide
CID 34317979
1-[(1R)-1-(4-methoxyphenyl)ethyl]-3-phenylurea
CID 28958845
4-methoxy-N-[2-oxo-2-[1-[4-(phenylcarbamoylamino)phenyl]ethylamino]ethyl]benzamide
CID 55840868
N-benzhydryl-3-(4-methoxyphenyl)sulfanylpropanamide
CID 41486489
3-[(4-methoxyphenyl)carbamoylamino]-N-[1-(4-propan-2-ylphenyl)ethyl]propanamide
CID 46571064
4-(methylamino)-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]butanamide
CID 119721996
N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]-3-phenylsulfanylpropanamide
CID 92675238
3-[3-(4-methoxyphenyl)sulfanylpropanoylamino]-2-methyl-3-phenylpropanoic acid
CID 119218767
3-(4-chlorophenyl)sulfanyl-N-(4-methoxyphenyl)propanamide
CID 846817
N-(4-methoxyphenyl)-4-(3-phenylsulfanylpropanoylamino)benzamide
CID 9415706
2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92680171
2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81368463

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide?
The IUPAC name of 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide (CID 55729504) is 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide?
The canonical SMILES for 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide is COc1ccc(SCCC(=O)NC(C)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide?
The InChIKey is HGHZFCKVYHPECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-18(26-24(29)16-17-32-23-14-12-22(31-2)13-15-23)19-8-10-21(11-9-19)28-25(30)27-20-6-4-3-5-7-20/h3-15,18H,16-17H2,1-2H3,(H,26,29)(H2,27,28,30).
What are the key properties of 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide?
3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide has a molecular weight of 449.58 g/mol, XLogP of 5.70, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)sulfanyl-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]propanamide is sourced from PubChem (CID 55729504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).