2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

C15H26N2S2 — CID 107459695

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCN2CCSC(C)(C)CC2)s1
InChIInChI=1S/C15H26N2S2/c1-13-4-5-14(19-13)12-16-7-9-17-8-6-15(2,3)18-11-10-17/h4-5,16H,6-12H2,1-3H3
InChIKeyNSYYVMSMCDONGT-UHFFFAOYSA-N
MW298.52 g/mol
LogP3.36
Rot. Bonds5

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 107459695) has the molecular formula C15H26N2S2 and a molecular weight of 298.52 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
PubChem CID107459695
Molecular FormulaC15H26N2S2
Molecular Weight298.52 g/mol
Exact Mass298.15
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccc(CNCCN2CCSC(C)(C)CC2)s1
InChIInChI=1S/C15H26N2S2/c1-13-4-5-14(19-13)12-16-7-9-17-8-6-15(2,3)18-11-10-17/h4-5,16H,6-12H2,1-3H3
InChIKeyNSYYVMSMCDONGT-UHFFFAOYSA-N
XLogP3.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine with MolForge

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Related Compounds

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CID 2760623
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[1-(Thiophen-2-ylmethyl)piperidin-4-yl]methanamine
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(Prop-2-en-1-yl)(thiophen-2-ylmethyl)amine
CID 2560646
Ethyl[(thiophen-2-yl)methyl]amine
CID 4716479
1-Thiophen-2-ylmethyl-piperazine dihydrochloride
CID 45074832
N'-[3-(thiophen-2-ylmethylamino)propyl]octane-1,8-diamine
CID 76324403
2-Pyrrolidin-1-yl-2-thiophen-2-yl-ethylamine
CID 3733262
2-Thiophen-2-yl-piperazine
CID 2771726
(5-((Dimethylamino)methyl)thiophen-2-yl)methanamine
CID 20098884
1-(2-Thienylmethyl)azepane
CID 791429

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine (CID 107459695) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is Cc1ccc(CNCCN2CCSC(C)(C)CC2)s1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is NSYYVMSMCDONGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2S2/c1-13-4-5-14(19-13)12-16-7-9-17-8-6-15(2,3)18-11-10-17/h4-5,16H,6-12H2,1-3H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 298.52 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-[(5-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 107459695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).