3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one

C18H27NOS — CID 107459278

IUPAC3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC1(C)CCN(CC(C)(C)C(=O)c2ccccc2)CCS1
InChIInChI=1S/C18H27NOS/c1-17(2,16(20)15-8-6-5-7-9-15)14-19-11-10-18(3,4)21-13-12-19/h5-9H,10-14H2,1-4H3
InChIKeyBPNPMQFMOOEDSA-UHFFFAOYSA-N
MW305.49 g/mol
LogP4.11
Rot. Bonds4

About 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one

3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one (PubChem CID 107459278) has the molecular formula C18H27NOS and a molecular weight of 305.49 g/mol. Its IUPAC name is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one.

Molecular Properties

Compound Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one
PubChem CID107459278
Molecular FormulaC18H27NOS
Molecular Weight305.49 g/mol
Exact Mass305.18
IUPAC Name3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one
SMILESCC1(C)CCN(CC(C)(C)C(=O)c2ccccc2)CCS1
InChIInChI=1S/C18H27NOS/c1-17(2,16(20)15-8-6-5-7-9-15)14-19-11-10-18(3,4)21-13-12-19/h5-9H,10-14H2,1-4H3
InChIKeyBPNPMQFMOOEDSA-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.49
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-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

Frequently Asked Questions

What is the IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one?
The IUPAC name of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one (CID 107459278) is 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one.
What is the SMILES notation for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one?
The canonical SMILES for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one is CC1(C)CCN(CC(C)(C)C(=O)c2ccccc2)CCS1.
What is the InChIKey of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one?
The InChIKey is BPNPMQFMOOEDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NOS/c1-17(2,16(20)15-8-6-5-7-9-15)14-19-11-10-18(3,4)21-13-12-19/h5-9H,10-14H2,1-4H3.
What are the key properties of 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one?
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one has a molecular weight of 305.49 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2,2-dimethyl-1-phenylpropan-1-one is sourced from PubChem (CID 107459278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).