1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone

C16H23FN2OS2 — CID 71801731

IUPAC1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESCN(C)CC1CSCCCN1C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C16H23FN2OS2/c1-18(2)10-14-11-21-9-3-8-19(14)16(20)12-22-15-6-4-13(17)5-7-15/h4-7,14H,3,8-12H2,1-2H3
InChIKeyFUPJTLPHIHTGPU-UHFFFAOYSA-N
MW342.50 g/mol
LogP2.81
Rot. Bonds5

About 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone

1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone (PubChem CID 71801731) has the molecular formula C16H23FN2OS2 and a molecular weight of 342.50 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone
PubChem CID71801731
Molecular FormulaC16H23FN2OS2
Molecular Weight342.50 g/mol
Exact Mass342.12
IUPAC Name1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone
SMILESCN(C)CC1CSCCCN1C(=O)CSc1ccc(F)cc1
InChIInChI=1S/C16H23FN2OS2/c1-18(2)10-14-11-21-9-3-8-19(14)16(20)12-22-15-6-4-13(17)5-7-15/h4-7,14H,3,8-12H2,1-2H3
InChIKeyFUPJTLPHIHTGPU-UHFFFAOYSA-N
XLogP2.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-4-[(phenylthio)acetyl]-1,4-diazepane
CID 6467918
1-(2-Methylpropyl)-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24761228
4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1-propyl-1,4-diazepan-5-one
CID 24761286
4-(2-Phenylsulfanylethyl)-1-propyl-1,4-diazepan-5-one
CID 24761287
1-Methyl-4-(2-phenylsulfanylethyl)-1,4-diazepan-5-one
CID 24761289
1-methyl-4-[(2S)-4-methyl-1-phenylsulfanylpentan-2-yl]-1,4-diazepan-5-one
CID 24761332
N-Methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-2-phenylsulfanyl-acetamide
CID 44337565
N-methyl-2-phenylsulfanyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46877998
2-[4-[3-(4-Fluorophenyl)sulfanylpropanoyl]-1,4-diazepan-1-yl]acetamide
CID 53612688
1-isobutyl-4-[(1S)-3-methyl-1-[(phenylthio)methyl]butyl]-1,4-diazepan-5-one
CID 24761314
2-(4-fluorophenyl)sulfanyl-N-methyl-N-(1-methylpiperidin-4-yl)acetamide
CID 51072581
n-(2-Cyanoethyl)-2-((2,5-difluorophenyl)thio)-N-methylacetamide
CID 43395533

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone (CID 71801731) is 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone is CN(C)CC1CSCCCN1C(=O)CSc1ccc(F)cc1.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone?
The InChIKey is FUPJTLPHIHTGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2OS2/c1-18(2)10-14-11-21-9-3-8-19(14)16(20)12-22-15-6-4-13(17)5-7-15/h4-7,14H,3,8-12H2,1-2H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone?
1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone has a molecular weight of 342.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-1,4-thiazepan-4-yl]-2-(4-fluorophenyl)sulfanylethanone is sourced from PubChem (CID 71801731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).