(2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone

C14H17F2NOS — CID 99795644

IUPAC(2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(F)c(C(=O)N2CCSCC[C@H]2C)cc1F
InChIInChI=1S/C14H17F2NOS/c1-9-7-13(16)11(8-12(9)15)14(18)17-4-6-19-5-3-10(17)2/h7-8,10H,3-6H2,1-2H3/t10-/m1/s1
InChIKeyJGAWYHJPYWDPRH-SNVBAGLBSA-N
MW285.36 g/mol
LogP3.24
Rot. Bonds1

About (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone

(2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone (PubChem CID 99795644) has the molecular formula C14H17F2NOS and a molecular weight of 285.36 g/mol. Its IUPAC name is (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone
PubChem CID99795644
Molecular FormulaC14H17F2NOS
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name(2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(F)c(C(=O)N2CCSCC[C@H]2C)cc1F
InChIInChI=1S/C14H17F2NOS/c1-9-7-13(16)11(8-12(9)15)14(18)17-4-6-19-5-3-10(17)2/h7-8,10H,3-6H2,1-2H3/t10-/m1/s1
InChIKeyJGAWYHJPYWDPRH-SNVBAGLBSA-N
XLogP3.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-bromo-5-fluoro-4-methylphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 172913966
[(2S,4S)-4-amino-2-methylpiperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 124576206
(4-bromo-2-fluoro-5-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 167312115
(2-fluoro-5-sulfanylphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 107030386
[(2S)-2,4-dimethylpiperazin-1-yl]-(2-fluoro-5-methoxy-4-methylphenyl)methanone
CID 146329900
(2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
CID 100636365
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014
(5-chloro-2-fluorophenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 61146717
(2-fluoro-3-methyl-5-nitrophenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 103297390
[(2R,3R)-2-(aminomethyl)-3-methylpiperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 124576164
(5-fluoro-2-hydroxyphenyl)-(3-methylthiomorpholin-4-yl)methanone
CID 115299119
(2,4-difluoro-5-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571461

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone (CID 99795644) is (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone is Cc1cc(F)c(C(=O)N2CCSCC[C@H]2C)cc1F.
What is the InChIKey of (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone?
The InChIKey is JGAWYHJPYWDPRH-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H17F2NOS/c1-9-7-13(16)11(8-12(9)15)14(18)17-4-6-19-5-3-10(17)2/h7-8,10H,3-6H2,1-2H3/t10-/m1/s1.
What are the key properties of (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone?
(2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone has a molecular weight of 285.36 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 99795644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).