1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine

C15H26N2S2 — CID 107453388

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine
SMILESCc1ccc(C(C(C)N)N2CCSC(C)(C)CC2)s1
InChIInChI=1S/C15H26N2S2/c1-11-5-6-13(19-11)14(12(2)16)17-8-7-15(3,4)18-10-9-17/h5-6,12,14H,7-10,16H2,1-4H3
InChIKeyXNYYPSYYPIJYPO-UHFFFAOYSA-N
MW298.52 g/mol
LogP3.66
Rot. Bonds3

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine (PubChem CID 107453388) has the molecular formula C15H26N2S2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine
PubChem CID107453388
Molecular FormulaC15H26N2S2
Molecular Weight298.52 g/mol
Exact Mass298.15
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine
SMILESCc1ccc(C(C(C)N)N2CCSC(C)(C)CC2)s1
InChIInChI=1S/C15H26N2S2/c1-11-5-6-13(19-11)14(12(2)16)17-8-7-15(3,4)18-10-9-17/h5-6,12,14H,7-10,16H2,1-4H3
InChIKeyXNYYPSYYPIJYPO-UHFFFAOYSA-N
XLogP3.66
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine 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 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine (CID 107453388) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine is Cc1ccc(C(C(C)N)N2CCSC(C)(C)CC2)s1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine?
The InChIKey is XNYYPSYYPIJYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S2/c1-11-5-6-13(19-11)14(12(2)16)17-8-7-15(3,4)18-10-9-17/h5-6,12,14H,7-10,16H2,1-4H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine has a molecular weight of 298.52 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(5-methylthiophen-2-yl)propan-2-amine is sourced from PubChem (CID 107453388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).