azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone

C20H25NO2S — CID 19471561

IUPACazepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(C)c(OCc2csc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H25NO2S/c1-15-7-8-16(2)18(11-15)23-13-17-12-19(24-14-17)20(22)21-9-5-3-4-6-10-21/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3
InChIKeySIBIOHHWYJPICM-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.96
Rot. Bonds4

About azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone

azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone (PubChem CID 19471561) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
PubChem CID19471561
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Nameazepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone
SMILESCc1ccc(C)c(OCc2csc(C(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C20H25NO2S/c1-15-7-8-16(2)18(11-15)23-13-17-12-19(24-14-17)20(22)21-9-5-3-4-6-10-21/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3
InChIKeySIBIOHHWYJPICM-UHFFFAOYSA-N
XLogP4.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azepan-1-yl-[4-[(2,6-dimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19486924
4-[(2,5-dimethylphenoxy)methyl]-N-propan-2-ylthiophene-2-carboxamide
CID 19471659
N-cyclopentyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471562
[4-[(4-methoxyphenoxy)methyl]thiophen-2-yl]-pyrrolidin-1-ylmethanone
CID 19499165
azepan-1-yl-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 35524316
(4-benzylpiperazin-1-yl)-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488767
4-[(2,5-dimethylphenoxy)methyl]-N-(2,6-dimethylphenyl)thiophene-2-carboxamide
CID 19471602
N-butyl-4-[(2,5-dimethylphenoxy)methyl]thiophene-2-carboxamide
CID 19471741
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-[4-[(2,3,5-trimethylphenoxy)methyl]thiophen-2-yl]methanone
CID 19489113
[4-[(2,3-dimethylphenoxy)methyl]thiophen-2-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19495330
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxy-4-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19497113
[4-(benzenesulfonyl)piperazin-1-yl]-[4-[(2-chloro-5-methylphenoxy)methyl]thiophen-2-yl]methanone
CID 19488938

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
The IUPAC name of azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone (CID 19471561) is azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone.
What is the SMILES notation for azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
The canonical SMILES for azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone is Cc1ccc(C)c(OCc2csc(C(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
The InChIKey is SIBIOHHWYJPICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c1-15-7-8-16(2)18(11-15)23-13-17-12-19(24-14-17)20(22)21-9-5-3-4-6-10-21/h7-8,11-12,14H,3-6,9-10,13H2,1-2H3.
What are the key properties of azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone?
azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone has a molecular weight of 343.49 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[4-[(2,5-dimethylphenoxy)methyl]thiophen-2-yl]methanone is sourced from PubChem (CID 19471561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).