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

C15H21NO2S — CID 111596948

IUPACN-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NCC2(O)CCSC2)cc1
InChIInChI=1S/C15H21NO2S/c1-12-2-4-13(5-3-12)6-7-14(17)16-10-15(18)8-9-19-11-15/h2-5,18H,6-11H2,1H3,(H,16,17)
InChIKeyKEVYASPOWFVDTG-UHFFFAOYSA-N
MW279.40 g/mol
LogP1.91
Rot. Bonds5

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

N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide (PubChem CID 111596948) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
PubChem CID111596948
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC NameN-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)NCC2(O)CCSC2)cc1
InChIInChI=1S/C15H21NO2S/c1-12-2-4-13(5-3-12)6-7-14(17)16-10-15(18)8-9-19-11-15/h2-5,18H,6-11H2,1H3,(H,16,17)
InChIKeyKEVYASPOWFVDTG-UHFFFAOYSA-N
XLogP1.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111596950
N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
CID 111484634
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-[(3-hydroxypyrrolidin-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 114760850
N-[(3-hydroxythiolan-3-yl)methyl]-3-(5-methyl-1H-indol-3-yl)propanamide
CID 111596973
N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111484990
1-ethyl-3-[(3-hydroxythiolan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111908339
1-[[(3S)-3-hydroxythiolan-3-yl]methyl]-3-[(2,4,6-trimethylphenyl)methyl]urea
CID 97003268
4-[[(3-hydroxythiolan-3-yl)methylcarbamoylamino]methyl]benzoic acid
CID 122020349
N-[(3-hydroxythiolan-3-yl)methyl]-4-(2-methylimidazol-1-yl)butanamide
CID 111596929
N-[[(1R,2R)-2-hydroxy-1-methylcyclohexyl]methyl]-3-(4-methylphenyl)propanamide
CID 96526783

Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide?
The IUPAC name of N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide (CID 111596948) is N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)NCC2(O)CCSC2)cc1.
What is the InChIKey of N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide?
The InChIKey is KEVYASPOWFVDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12-2-4-13(5-3-12)6-7-14(17)16-10-15(18)8-9-19-11-15/h2-5,18H,6-11H2,1H3,(H,16,17).
What are the key properties of N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide?
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide has a molecular weight of 279.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 111596948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).