N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide

C19H20FNO2S2 — CID 87004751

IUPACN-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide
SMILESO=C(NC(COc1ccccc1F)c1ccccc1)C1CSCCS1
InChIInChI=1S/C19H20FNO2S2/c20-15-8-4-5-9-17(15)23-12-16(14-6-2-1-3-7-14)21-19(22)18-13-24-10-11-25-18/h1-9,16,18H,10-13H2,(H,21,22)
InChIKeyYIYQOMSITMEBCF-UHFFFAOYSA-N
MW377.51 g/mol
LogP3.91
Rot. Bonds6

About N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide

N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide (PubChem CID 87004751) has the molecular formula C19H20FNO2S2 and a molecular weight of 377.51 g/mol. Its IUPAC name is N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide
PubChem CID87004751
Molecular FormulaC19H20FNO2S2
Molecular Weight377.51 g/mol
Exact Mass377.09
IUPAC NameN-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide
SMILESO=C(NC(COc1ccccc1F)c1ccccc1)C1CSCCS1
InChIInChI=1S/C19H20FNO2S2/c20-15-8-4-5-9-17(15)23-12-16(14-6-2-1-3-7-14)21-19(22)18-13-24-10-11-25-18/h1-9,16,18H,10-13H2,(H,21,22)
InChIKeyYIYQOMSITMEBCF-UHFFFAOYSA-N
XLogP3.91
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(2-fluorophenoxy)-1-phenylethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 119181692
2-(cyclopropylmethylamino)-N-[2-(2-fluorophenoxy)-1-phenylethyl]acetamide
CID 119735715
2-chloro-N-[2-(2-fluorophenoxy)-1-phenylethyl]acetamide
CID 146083123
N-[2-(2-fluorophenoxy)-1-phenylethyl]piperidine-3-carboxamide
CID 119296109
3-amino-N-[2-(2-fluorophenoxy)-1-phenylethyl]butanamide;hydrochloride
CID 119735720
N-[2-(2-fluorophenoxy)-1-phenylethyl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 55737287
1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[(1R)-2-(2-fluorophenoxy)-1-phenylethyl]urea
CID 51960042
methyl N-[2-[[(1S)-2-(2-fluorophenoxy)-1-phenylethyl]amino]-2-oxoethyl]carbamate
CID 94612751
N-[2-(2-fluorophenoxy)-1-phenylethyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119735718
N-[2-(2-fluorophenoxy)-1-phenylethyl]-3-(2-hydroxyphenyl)propanamide
CID 112835967
N-(2-amino-2-phenylethyl)-1,4-dithiane-2-carboxamide
CID 119529464
2-(2-fluorophenoxy)-1-(thiolan-3-yl)ethanol
CID 117237264

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide?
The IUPAC name of N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide (CID 87004751) is N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide.
What is the SMILES notation for N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide?
The canonical SMILES for N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide is O=C(NC(COc1ccccc1F)c1ccccc1)C1CSCCS1.
What is the InChIKey of N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide?
The InChIKey is YIYQOMSITMEBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO2S2/c20-15-8-4-5-9-17(15)23-12-16(14-6-2-1-3-7-14)21-19(22)18-13-24-10-11-25-18/h1-9,16,18H,10-13H2,(H,21,22).
What are the key properties of N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide?
N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide has a molecular weight of 377.51 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-fluorophenoxy)-1-phenylethyl]-1,4-dithiane-2-carboxamide is sourced from PubChem (CID 87004751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).