2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone

C16H25NOS — CID 65282532

IUPAC2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCCC(C)(C)CC2)c(C)s1
InChIInChI=1S/C16H25NOS/c1-12-10-14(13(2)19-12)15(18)11-17-8-5-6-16(3,4)7-9-17/h10H,5-9,11H2,1-4H3
InChIKeyKFICIWRPCRXDIT-UHFFFAOYSA-N
MW279.45 g/mol
LogP4.06
Rot. Bonds3

About 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone

2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone (PubChem CID 65282532) has the molecular formula C16H25NOS and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone.

Molecular Properties

Compound Name2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
PubChem CID65282532
Molecular FormulaC16H25NOS
Molecular Weight279.45 g/mol
Exact Mass279.17
IUPAC Name2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone
SMILESCc1cc(C(=O)CN2CCCC(C)(C)CC2)c(C)s1
InChIInChI=1S/C16H25NOS/c1-12-10-14(13(2)19-12)15(18)11-17-8-5-6-16(3,4)7-9-17/h10H,5-9,11H2,1-4H3
InChIKeyKFICIWRPCRXDIT-UHFFFAOYSA-N
XLogP4.06
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone?
The IUPAC name of 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone (CID 65282532) is 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone.
What is the SMILES notation for 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone?
The canonical SMILES for 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone is Cc1cc(C(=O)CN2CCCC(C)(C)CC2)c(C)s1.
What is the InChIKey of 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone?
The InChIKey is KFICIWRPCRXDIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NOS/c1-12-10-14(13(2)19-12)15(18)11-17-8-5-6-16(3,4)7-9-17/h10H,5-9,11H2,1-4H3.
What are the key properties of 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone?
2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone has a molecular weight of 279.45 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylazepan-1-yl)-1-(2,5-dimethylthiophen-3-yl)ethanone is sourced from PubChem (CID 65282532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).