1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone

C16H23NOS — CID 62030887

IUPAC1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
SMILESCCCc1ccc(C(=O)CN2CCCSCC2)cc1
InChIInChI=1S/C16H23NOS/c1-2-4-14-5-7-15(8-6-14)16(18)13-17-9-3-11-19-12-10-17/h5-8H,2-4,9-13H2,1H3
InChIKeyAOJDRTHYZIKQMT-UHFFFAOYSA-N
MW277.43 g/mol
LogP3.26
Rot. Bonds5

About 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone

1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone (PubChem CID 62030887) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone.

Molecular Properties

Compound Name1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
PubChem CID62030887
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
SMILESCCCc1ccc(C(=O)CN2CCCSCC2)cc1
InChIInChI=1S/C16H23NOS/c1-2-4-14-5-7-15(8-6-14)16(18)13-17-9-3-11-19-12-10-17/h5-8H,2-4,9-13H2,1H3
InChIKeyAOJDRTHYZIKQMT-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-propylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219358
2-morpholin-4-yl-1-(4-propylphenyl)ethanone
CID 43219458
2-[4-(2-hydroxyethyl)piperazin-1-yl]-1-(4-propylphenyl)ethanone
CID 62024063
2-(3-hydroxypiperidin-1-yl)-1-(4-propylphenyl)ethanone
CID 62035423
1-(4-ethylphenyl)-2-pyrrolidin-1-ylethanone
CID 43219356
3-piperidin-1-yl-1-(4-propylphenyl)propan-1-one
CID 94273024
1-[4-(2-phenylethyl)phenyl]-2-piperidin-1-ylethanone
CID 54451511
1-(2-methylphenyl)-2-(1,4-thiazepan-4-yl)ethanone
CID 62030884
methyl 4-(1,4-thiazepan-4-ylmethyl)benzoate
CID 61419246
2-(4-methylpiperazin-1-yl)-1-(4-octylphenyl)ethanone
CID 170861609
1-[4-(chloromethyl)phenyl]-2-pyrrolidin-1-ylethanone
CID 154989452
2-(3-ethyl-4-methylpiperazin-1-yl)-1-(4-propylphenyl)ethanone
CID 63633398

Frequently Asked Questions

What is the IUPAC name of 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The IUPAC name of 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone (CID 62030887) is 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone.
What is the SMILES notation for 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The canonical SMILES for 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone is CCCc1ccc(C(=O)CN2CCCSCC2)cc1.
What is the InChIKey of 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
The InChIKey is AOJDRTHYZIKQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-2-4-14-5-7-15(8-6-14)16(18)13-17-9-3-11-19-12-10-17/h5-8H,2-4,9-13H2,1H3.
What are the key properties of 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone?
1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone has a molecular weight of 277.43 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylphenyl)-2-(1,4-thiazepan-4-yl)ethanone is sourced from PubChem (CID 62030887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).