2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide

C14H18FNO2S2 — CID 146074781

IUPAC2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NCC1(O)CSCCSC1
InChIInChI=1S/C14H18FNO2S2/c15-12-3-1-11(2-4-12)7-13(17)16-8-14(18)9-19-5-6-20-10-14/h1-4,18H,5-10H2,(H,16,17)
InChIKeyGFIPMRHLTUQAJI-UHFFFAOYSA-N
MW315.43 g/mol
LogP1.70
Rot. Bonds4

About 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide

2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide (PubChem CID 146074781) has the molecular formula C14H18FNO2S2 and a molecular weight of 315.43 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide
PubChem CID146074781
Molecular FormulaC14H18FNO2S2
Molecular Weight315.43 g/mol
Exact Mass315.08
IUPAC Name2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide
SMILESO=C(Cc1ccc(F)cc1)NCC1(O)CSCCSC1
InChIInChI=1S/C14H18FNO2S2/c15-12-3-1-11(2-4-12)7-13(17)16-8-14(18)9-19-5-6-20-10-14/h1-4,18H,5-10H2,(H,16,17)
InChIKeyGFIPMRHLTUQAJI-UHFFFAOYSA-N
XLogP1.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-N-[[(3S)-3-methoxythiolan-3-yl]methyl]acetamide
CID 97414577
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-(4-fluorophenyl)acetamide
CID 115455987
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311970
2-(4-chlorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484725
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
2-(4-fluorophenyl)-N-[(3-methyloxetan-3-yl)methyl]acetamide
CID 78957558
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 71915475
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
2-[[2-(4-fluorophenyl)acetyl]amino]ethylcarbamic acid
CID 69253351
N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]-2-(trifluoromethyl)benzamide
CID 146080090
3-(4-fluorophenyl)-N-[(1-hydroxycyclohexyl)methyl]propanamide
CID 64867195
2-(4-fluorophenyl)-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]acetamide
CID 107301998

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide (CID 146074781) is 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide is O=C(Cc1ccc(F)cc1)NCC1(O)CSCCSC1.
What is the InChIKey of 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide?
The InChIKey is GFIPMRHLTUQAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2S2/c15-12-3-1-11(2-4-12)7-13(17)16-8-14(18)9-19-5-6-20-10-14/h1-4,18H,5-10H2,(H,16,17).
What are the key properties of 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide?
2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide has a molecular weight of 315.43 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-[(6-hydroxy-1,4-dithiepan-6-yl)methyl]acetamide is sourced from PubChem (CID 146074781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).