1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine

C13H23N3S2 — CID 107459733

IUPAC1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(N2CCSC(C)(C)CC2)sc1C(C)N
InChIInChI=1S/C13H23N3S2/c1-9(14)11-10(2)15-12(18-11)16-6-5-13(3,4)17-8-7-16/h9H,5-8,14H2,1-4H3
InChIKeyZXHOTQPYJBNASB-UHFFFAOYSA-N
MW285.48 g/mol
LogP3.19
Rot. Bonds2

About 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine

1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine (PubChem CID 107459733) has the molecular formula C13H23N3S2 and a molecular weight of 285.48 g/mol. Its IUPAC name is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine.

Molecular Properties

Compound Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
PubChem CID107459733
Molecular FormulaC13H23N3S2
Molecular Weight285.48 g/mol
Exact Mass285.13
IUPAC Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
SMILESCc1nc(N2CCSC(C)(C)CC2)sc1C(C)N
InChIInChI=1S/C13H23N3S2/c1-9(14)11-10(2)15-12(18-11)16-6-5-13(3,4)17-8-7-16/h9H,5-8,14H2,1-4H3
InChIKeyZXHOTQPYJBNASB-UHFFFAOYSA-N
XLogP3.19
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 107459735
N-[1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 107459734
1-[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine
CID 62751339
1-[4-methyl-2-(1-oxo-1,4-thiazinan-4-yl)-1,3-thiazol-5-yl]ethanamine
CID 62751033
1-[2-(3,4-dimethoxypyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 103540244
1-[2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 63161416
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107459866
1-[2-(3-tert-butylpyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 113419170
1-[2-(azepan-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanol
CID 62752785
(1S)-1-[5-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-pyridinyl]ethanamine
CID 107455795
[2-(4,4-dimethylpiperidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanamine
CID 62930158
[2-(3,3-difluoropyrrolidin-1-yl)-4-methyl-1,3-thiazol-5-yl]methanediol
CID 166970689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The IUPAC name of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine (CID 107459733) is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine.
What is the SMILES notation for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The canonical SMILES for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine is Cc1nc(N2CCSC(C)(C)CC2)sc1C(C)N.
What is the InChIKey of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
The InChIKey is ZXHOTQPYJBNASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S2/c1-9(14)11-10(2)15-12(18-11)16-6-5-13(3,4)17-8-7-16/h9H,5-8,14H2,1-4H3.
What are the key properties of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine?
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine has a molecular weight of 285.48 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine is sourced from PubChem (CID 107459733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).