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

C16H23NO2S — CID 111484634

IUPACN-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCC2(O)CCSCC2)c1
InChIInChI=1S/C16H23NO2S/c1-13-3-2-4-14(11-13)5-6-15(18)17-12-16(19)7-9-20-10-8-16/h2-4,11,19H,5-10,12H2,1H3,(H,17,18)
InChIKeyFUTIMOADMAWZNJ-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.30
Rot. Bonds5

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

N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide (PubChem CID 111484634) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
PubChem CID111484634
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC NameN-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)NCC2(O)CCSCC2)c1
InChIInChI=1S/C16H23NO2S/c1-13-3-2-4-14(11-13)5-6-15(18)17-12-16(19)7-9-20-10-8-16/h2-4,11,19H,5-10,12H2,1H3,(H,17,18)
InChIKeyFUTIMOADMAWZNJ-UHFFFAOYSA-N
XLogP2.30
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-hydroxy-4-methylcyclohexyl)methyl]-3-(3-methylphenyl)propanamide
CID 65119986
N-[(3-hydroxythiolan-3-yl)methyl]-3-(4-methylphenyl)propanamide
CID 111596948
3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111597105
3-(4-tert-butylphenyl)-N-[(4-hydroxythian-4-yl)methyl]propanamide
CID 111484716
N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(3-methylphenyl)propanamide
CID 115362508
3-[3-(3-methylphenyl)propanoylamino]thiolane-3-carboxylic acid
CID 62367417
N-[(4-hydroxythian-4-yl)methyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 111484990
3-(4-cyanophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111596950
2-hydroxy-3-[3-(3-methylphenyl)propanoylamino]propanamide
CID 114152434
N-[(1-hydroxycyclobutyl)methyl]-3-phenylpropanamide
CID 111445427
3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79038684
N-(3-aminopropyl)-3-(3-methylphenyl)propanamide;hydrochloride
CID 119404890

Frequently Asked Questions

What is the IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide?
The IUPAC name of N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide (CID 111484634) is N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)NCC2(O)CCSCC2)c1.
What is the InChIKey of N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide?
The InChIKey is FUTIMOADMAWZNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-13-3-2-4-14(11-13)5-6-15(18)17-12-16(19)7-9-20-10-8-16/h2-4,11,19H,5-10,12H2,1H3,(H,17,18).
What are the key properties of N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide?
N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide has a molecular weight of 293.43 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-hydroxythian-4-yl)methyl]-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 111484634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).