(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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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).