3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide

C15H18N2O2S — CID 111596950

IUPAC3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
SMILESN#Cc1ccc(CCC(=O)NCC2(O)CCSC2)cc1
InChIInChI=1S/C15H18N2O2S/c16-9-13-3-1-12(2-4-13)5-6-14(18)17-10-15(19)7-8-20-11-15/h1-4,19H,5-8,10-11H2,(H,17,18)
InChIKeyVHGOCZLAQWGSCZ-UHFFFAOYSA-N
MW290.39 g/mol
LogP1.48
Rot. Bonds5

About 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide

3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide (PubChem CID 111596950) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide.

Molecular Properties

Compound Name3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
PubChem CID111596950
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
SMILESN#Cc1ccc(CCC(=O)NCC2(O)CCSC2)cc1
InChIInChI=1S/C15H18N2O2S/c16-9-13-3-1-12(2-4-13)5-6-14(18)17-10-15(19)7-8-20-11-15/h1-4,19H,5-8,10-11H2,(H,17,18)
InChIKeyVHGOCZLAQWGSCZ-UHFFFAOYSA-N
XLogP1.48
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-cyanophenyl)-N-[(1-hydroxycyclopentyl)methyl]propanamide
CID 111333105
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide
CID 111484716
3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111597105
N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111484990
N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
CID 111484634
N-[(1-hydroxycyclobutyl)methyl]-3-phenylpropanamide
CID 111445427
3-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
CID 64867195
N-[(4-cyanophenyl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 110483851
4-[3-(4-cyanophenyl)propanoylamino]benzamide
CID 41484593
N-(1-cyanocyclopentyl)-3-(4-cyanophenyl)propanamide
CID 78830549
2-[(4-cyanophenyl)methylsulfanyl]-N-[(1-hydroxycyclobutyl)methyl]acetamide
CID 111445375

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide?
The IUPAC name of 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide (CID 111596950) is 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide.
What is the SMILES notation for 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide?
The canonical SMILES for 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide is N#Cc1ccc(CCC(=O)NCC2(O)CCSC2)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide?
The InChIKey is VHGOCZLAQWGSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c16-9-13-3-1-12(2-4-13)5-6-14(18)17-10-15(19)7-8-20-11-15/h1-4,19H,5-8,10-11H2,(H,17,18).
What are the key properties of 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide?
3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide has a molecular weight of 290.39 g/mol, XLogP of 1.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide is sourced from PubChem (CID 111596950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).