(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone

C20H23NOS — CID 90631136

IUPAC(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
SMILESCc1ccc(C(=O)N2CCSC(c3ccccc3C)CC2)cc1
InChIInChI=1S/C20H23NOS/c1-15-7-9-17(10-8-15)20(22)21-12-11-19(23-14-13-21)18-6-4-3-5-16(18)2/h3-10,19H,11-14H2,1-2H3
InChIKeyJGBFLQQEWDDKTG-UHFFFAOYSA-N
MW325.48 g/mol
LogP4.62
Rot. Bonds2

About (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone

(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone (PubChem CID 90631136) has the molecular formula C20H23NOS and a molecular weight of 325.48 g/mol. Its IUPAC name is (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
PubChem CID90631136
Molecular FormulaC20H23NOS
Molecular Weight325.48 g/mol
Exact Mass325.15
IUPAC Name(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
SMILESCc1ccc(C(=O)N2CCSC(c3ccccc3C)CC2)cc1
InChIInChI=1S/C20H23NOS/c1-15-7-9-17(10-8-15)20(22)21-12-11-19(23-14-13-21)18-6-4-3-5-16(18)2/h3-10,19H,11-14H2,1-2H3
InChIKeyJGBFLQQEWDDKTG-UHFFFAOYSA-N
XLogP4.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[7-(2-methylphenyl)-1,4-thiazepane-4-carbonyl]phenyl]acetamide
CID 90631095
[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121163717
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124
2-chloro-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]ethanone
CID 90631129
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
[(7R)-7-(2-chlorophenyl)-1,4-thiazepan-4-yl]-(4-fluorophenyl)methanone
CID 99884258
(4-bromophenyl)-[7-(2-chlorophenyl)-1,4-thiazepan-4-yl]methanone
CID 121163532
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-iodophenyl)methanone
CID 121163652
[7-(2-fluorophenyl)-1,4-thiazepan-4-yl]-(4-methoxyphenyl)methanone
CID 90630089
1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-4-phenylbutane-1,4-dione
CID 90631072
[4-[7-(2-fluorophenyl)-1,4-thiazepane-4-carbonyl]phenyl] acetate
CID 90630249
(5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631273

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone?
The IUPAC name of (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone (CID 90631136) is (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone is Cc1ccc(C(=O)N2CCSC(c3ccccc3C)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone?
The InChIKey is JGBFLQQEWDDKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NOS/c1-15-7-9-17(10-8-15)20(22)21-12-11-19(23-14-13-21)18-6-4-3-5-16(18)2/h3-10,19H,11-14H2,1-2H3.
What are the key properties of (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone?
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone has a molecular weight of 325.48 g/mol, XLogP of 4.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone is sourced from PubChem (CID 90631136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).