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

C15H27N3S2 — CID 107459735

IUPAC1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1sc(N2CCSC(C)(C)CC2)nc1C
InChIInChI=1S/C15H27N3S2/c1-6-16-11(2)13-12(3)17-14(20-13)18-8-7-15(4,5)19-10-9-18/h11,16H,6-10H2,1-5H3
InChIKeySFNRIKAAFUDVKL-UHFFFAOYSA-N
MW313.54 g/mol
LogP3.84
Rot. Bonds4

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

1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine (PubChem CID 107459735) has the molecular formula C15H27N3S2 and a molecular weight of 313.54 g/mol. Its IUPAC name is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
PubChem CID107459735
Molecular FormulaC15H27N3S2
Molecular Weight313.54 g/mol
Exact Mass313.16
IUPAC Name1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
SMILESCCNC(C)c1sc(N2CCSC(C)(C)CC2)nc1C
InChIInChI=1S/C15H27N3S2/c1-6-16-11(2)13-12(3)17-14(20-13)18-8-7-15(4,5)19-10-9-18/h11,16H,6-10H2,1-5H3
InChIKeySFNRIKAAFUDVKL-UHFFFAOYSA-N
XLogP3.84
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.54
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 107459733
1-[2-(azocan-1-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine
CID 62750411
N-ethyl-1-[2-(4-ethylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 55113434
1-[2-(8-azaspiro[4.5]decan-8-yl)-4-methyl-1,3-thiazol-5-yl]-N-methylethanamine
CID 63161416
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]-N-ethylethanamine
CID 107455826
N-[1-[2-(2,2-dimethylmorpholin-4-yl)-4-methyl-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62750953
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 107459866
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 107459872
N-methyl-1-[4-methyl-2-(4-propylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanamine
CID 62752070
N-[1-[4-methyl-2-(3-methylpiperidin-1-yl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 62750048
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-2,5-dimethylpyrimidin-4-amine
CID 107460213

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]-N-ethylethanamine?
The IUPAC name of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine (CID 107459735) is 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine.
What is the SMILES notation for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine?
The canonical SMILES for 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine is CCNC(C)c1sc(N2CCSC(C)(C)CC2)nc1C.
What is the InChIKey of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine?
The InChIKey is SFNRIKAAFUDVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S2/c1-6-16-11(2)13-12(3)17-14(20-13)18-8-7-15(4,5)19-10-9-18/h11,16H,6-10H2,1-5H3.
What are the key properties of 1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine?
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]-N-ethylethanamine has a molecular weight of 313.54 g/mol, XLogP of 3.84, 4 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]-N-ethylethanamine is sourced from PubChem (CID 107459735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).