(2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

C14H17F2NO2S — CID 100636365

IUPAC(2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(F)c(C(=O)N2CC[C@@H](C)[S@@](=O)CC2)cc1F
InChIInChI=1S/C14H17F2NO2S/c1-9-7-13(16)11(8-12(9)15)14(18)17-4-3-10(2)20(19)6-5-17/h7-8,10H,3-6H2,1-2H3/t10-,20+/m1/s1
InChIKeyFNBBKVYMHSNQOO-SBKAZYGRSA-N
MW301.36 g/mol
LogP2.26
Rot. Bonds1

About (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone

(2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (PubChem CID 100636365) has the molecular formula C14H17F2NO2S and a molecular weight of 301.36 g/mol. Its IUPAC name is (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
PubChem CID100636365
Molecular FormulaC14H17F2NO2S
Molecular Weight301.36 g/mol
Exact Mass301.09
IUPAC Name(2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone
SMILESCc1cc(F)c(C(=O)N2CC[C@@H](C)[S@@](=O)CC2)cc1F
InChIInChI=1S/C14H17F2NO2S/c1-9-7-13(16)11(8-12(9)15)14(18)17-4-3-10(2)20(19)6-5-17/h7-8,10H,3-6H2,1-2H3/t10-,20+/m1/s1
InChIKeyFNBBKVYMHSNQOO-SBKAZYGRSA-N
XLogP2.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4,5-difluoro-2-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 593464
[(3R)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103805029
[(3S)-3-aminopyrrolidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 103816557
(2,5-difluoro-4-methylphenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 124695014
[4-(1-bromoethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 106839331
(1S,7R)-N-(2-fluoro-4-methylphenyl)-7-methyl-1-oxo-1,4-thiazepane-4-carboxamide
CID 124885359
1-(2,4-difluoro-5-methylbenzoyl)piperidin-4-one
CID 112548248
(2,5-difluoro-4-methylphenyl)-[(5R)-5-methyl-1,4-thiazepan-4-yl]methanone
CID 99795644
(2-fluoro-5-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 62510549
(7-methyl-1-oxo-1,4-thiazepan-4-yl)-(3-phenoxyphenyl)methanone
CID 166228281
(2-fluoro-5-hydroxy-4-methylphenyl)-piperidin-1-ylmethanone
CID 171906066
5-[4-(2,5-difluoro-4-methylbenzoyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 136514431

Frequently Asked Questions

What is the IUPAC name of (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone (CID 100636365) is (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is Cc1cc(F)c(C(=O)N2CC[C@@H](C)[S@@](=O)CC2)cc1F.
What is the InChIKey of (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
The InChIKey is FNBBKVYMHSNQOO-SBKAZYGRSA-N. The full InChI is InChI=1S/C14H17F2NO2S/c1-9-7-13(16)11(8-12(9)15)14(18)17-4-3-10(2)20(19)6-5-17/h7-8,10H,3-6H2,1-2H3/t10-,20+/m1/s1.
What are the key properties of (2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone?
(2,5-difluoro-4-methylphenyl)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone has a molecular weight of 301.36 g/mol, XLogP of 2.26, 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)-[(1S,7R)-7-methyl-1-oxo-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 100636365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).