(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone

C15H20FNOS — CID 107300773

IUPAC(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCSC(C)(C)CC2)c(F)c1
InChIInChI=1S/C15H20FNOS/c1-11-4-5-12(13(16)10-11)14(18)17-7-6-15(2,3)19-9-8-17/h4-5,10H,6-9H2,1-3H3
InChIKeyFBKIUPAHKNJKRU-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.49
Rot. Bonds1

About (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone

(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone (PubChem CID 107300773) has the molecular formula C15H20FNOS and a molecular weight of 281.40 g/mol. Its IUPAC name is (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
PubChem CID107300773
Molecular FormulaC15H20FNOS
Molecular Weight281.40 g/mol
Exact Mass281.12
IUPAC Name(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCSC(C)(C)CC2)c(F)c1
InChIInChI=1S/C15H20FNOS/c1-11-4-5-12(13(16)10-11)14(18)17-7-6-15(2,3)19-9-8-17/h4-5,10H,6-9H2,1-3H3
InChIKeyFBKIUPAHKNJKRU-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-5-methylphenyl)methanone
CID 107300708
(2-fluoro-4-methylphenyl)-(4-hydroxy-4-methylpiperidin-1-yl)methanone
CID 70215265
8-azaspiro[4.5]decan-8-yl-(2-fluoro-4-methylphenyl)methanone
CID 79796110
(7,7-dimethyl-1,4-thiazepan-4-yl)-(4-fluoro-2-hydroxyphenyl)methanone
CID 107300693
(5-chloro-2-hydroxyphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107300679
(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454910
8-azaspiro[4.5]decan-8-yl-(2-fluoro-5-methylphenyl)methanone
CID 63159253
(2-bromo-4-methylphenyl)-(2,2-dimethylthiomorpholin-4-yl)methanone
CID 113337887
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2-fluoro-4-methylphenyl)methanone;hydrochloride
CID 120805698
(4-ethylpiperazin-1-yl)-(2-fluoro-4-methylphenyl)methanone
CID 70215264
methyl 4-(2-fluoro-4-methylbenzoyl)piperazine-1-carboxylate
CID 79777957
(3-amino-4-methylphenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107452508

Frequently Asked Questions

What is the IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone (CID 107300773) is (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCSC(C)(C)CC2)c(F)c1.
What is the InChIKey of (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is FBKIUPAHKNJKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNOS/c1-11-4-5-12(13(16)10-11)14(18)17-7-6-15(2,3)19-9-8-17/h4-5,10H,6-9H2,1-3H3.
What are the key properties of (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone?
(7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 281.40 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7,7-dimethyl-1,4-thiazepan-4-yl)-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 107300773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).