2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one

C22H26N2O3S — CID 102560066

IUPAC2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCCCN1C(=O)c1cccc(Oc2nccs2)c1
InChIInChI=1S/C22H26N2O3S/c25-20-11-4-3-9-18(20)19-10-2-1-5-13-24(19)21(26)16-7-6-8-17(15-16)27-22-23-12-14-28-22/h6-8,12,14-15,18-19H,1-5,9-11,13H2
InChIKeyROCBGWYRBGOKJX-UHFFFAOYSA-N
MW398.53 g/mol
LogP5.08
Rot. Bonds4

About 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one

2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one (PubChem CID 102560066) has the molecular formula C22H26N2O3S and a molecular weight of 398.53 g/mol. Its IUPAC name is 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one
PubChem CID102560066
Molecular FormulaC22H26N2O3S
Molecular Weight398.53 g/mol
Exact Mass398.17
IUPAC Name2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one
SMILESO=C1CCCCC1C1CCCCCN1C(=O)c1cccc(Oc2nccs2)c1
InChIInChI=1S/C22H26N2O3S/c25-20-11-4-3-9-18(20)19-10-2-1-5-13-24(19)21(26)16-7-6-8-17(15-16)27-22-23-12-14-28-22/h6-8,12,14-15,18-19H,1-5,9-11,13H2
InChIKeyROCBGWYRBGOKJX-UHFFFAOYSA-N
XLogP5.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.53
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one 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

(2S)-2-[(2R)-1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one
CID 99717722
2-azabicyclo[2.2.1]heptan-2-yl-[3-(1,3-thiazol-2-yloxy)phenyl]methanone
CID 71875080
2-[1-(3-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79539412
2-[1-(3-bromobenzoyl)pyrrolidin-2-yl]cyclopentan-1-one
CID 79548256
2-[1-(5-iodothiophene-3-carbonyl)piperidin-2-yl]cyclohexan-1-one
CID 79691487
2-[1-(3-bromopyridine-2-carbonyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 107517571
(4aS,8aR)-1-benzoyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-4-one
CID 754278
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(3-pyrazin-2-yloxyphenyl)methanone
CID 126783382
2-[1-(4-bromobenzoyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 79539470
2-[1-(4-chlorobenzoyl)piperidin-2-yl]cyclopentan-1-one
CID 79538176
[(2S)-2-ethylpiperidin-1-yl]-(3-pyrimidin-2-yloxyphenyl)methanone
CID 95875592
2-[1-(1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]cyclohexan-1-one
CID 103766476

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one?
The IUPAC name of 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one (CID 102560066) is 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one?
The canonical SMILES for 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one is O=C1CCCCC1C1CCCCCN1C(=O)c1cccc(Oc2nccs2)c1.
What is the InChIKey of 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one?
The InChIKey is ROCBGWYRBGOKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3S/c25-20-11-4-3-9-18(20)19-10-2-1-5-13-24(19)21(26)16-7-6-8-17(15-16)27-22-23-12-14-28-22/h6-8,12,14-15,18-19H,1-5,9-11,13H2.
What are the key properties of 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one?
2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one has a molecular weight of 398.53 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(1,3-thiazol-2-yloxy)benzoyl]azepan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 102560066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).