[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

C22H22N2OS2 — CID 90631069

IUPAC[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1ccccc1C1CCN(C(=O)c2csc(-c3ccccc3)n2)CCS1
InChIInChI=1S/C22H22N2OS2/c1-16-7-5-6-10-18(16)20-11-12-24(13-14-26-20)22(25)19-15-27-21(23-19)17-8-3-2-4-9-17/h2-10,15,20H,11-14H2,1H3
InChIKeyFPWBJJWCSCMMIZ-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.44
Rot. Bonds3

About [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone

[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 90631069) has the molecular formula C22H22N2OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID90631069
Molecular FormulaC22H22N2OS2
Molecular Weight394.57 g/mol
Exact Mass394.12
IUPAC Name[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1ccccc1C1CCN(C(=O)c2csc(-c3ccccc3)n2)CCS1
InChIInChI=1S/C22H22N2OS2/c1-16-7-5-6-10-18(16)20-11-12-24(13-14-26-20)22(25)19-15-27-21(23-19)17-8-3-2-4-9-17/h2-10,15,20H,11-14H2,1H3
InChIKeyFPWBJJWCSCMMIZ-UHFFFAOYSA-N
XLogP5.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-cyclopropyl-1,2-oxazol-3-yl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631273
[1-(2-phenyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 51286859
(4-methylphenyl)-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]methanone
CID 90631136
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
(3,5-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 51204784
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
1-[4-[(4S,5S)-5-hydroxy-1-(2-phenyl-1,3-thiazole-4-carbonyl)azepan-4-yl]piperazin-1-yl]ethanone
CID 110164459
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 58924870
tert-butyl 4-(2-phenyl-1,3-thiazole-4-carbonyl)piperazine-1-carboxylate
CID 46684680
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-phenyl-1,3-thiazol-4-yl)methanone;dihydrochloride
CID 120819742
[4-(3-methylphenyl)piperazin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 27049058
(E)-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]but-2-en-1-one
CID 90631124

Frequently Asked Questions

What is the IUPAC name of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone (CID 90631069) is [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is Cc1ccccc1C1CCN(C(=O)c2csc(-c3ccccc3)n2)CCS1.
What is the InChIKey of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is FPWBJJWCSCMMIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS2/c1-16-7-5-6-10-18(16)20-11-12-24(13-14-26-20)22(25)19-15-27-21(23-19)17-8-3-2-4-9-17/h2-10,15,20H,11-14H2,1H3.
What are the key properties of [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone?
[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 394.57 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-methylphenyl)-1,4-thiazepan-4-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 90631069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).