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

C15H27N3S2 — CID 107459866

IUPACN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1csc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C15H27N3S2/c1-12(2)9-16-10-13-11-19-14(17-13)18-6-5-15(3,4)20-8-7-18/h11-12,16H,5-10H2,1-4H3
InChIKeyGSRCUHMHZZOTGC-UHFFFAOYSA-N
MW313.54 g/mol
LogP3.61
Rot. Bonds5

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

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107459866) has the molecular formula C15H27N3S2 and a molecular weight of 313.54 g/mol. Its IUPAC name is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
PubChem CID107459866
Molecular FormulaC15H27N3S2
Molecular Weight313.54 g/mol
Exact Mass313.16
IUPAC NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1csc(N2CCSC(C)(C)CC2)n1
InChIInChI=1S/C15H27N3S2/c1-12(2)9-16-10-13-11-19-14(17-13)18-6-5-15(3,4)20-8-7-18/h11-12,16H,5-10H2,1-4H3
InChIKeyGSRCUHMHZZOTGC-UHFFFAOYSA-N
XLogP3.61
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine with MolForge

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Related Compounds

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 107459872
N-[[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 107457020
N-[[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 104961341
N-[[2-(6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine
CID 64578513
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-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-methyl-1,3-thiazol-5-yl]ethanamine
CID 107459733
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
CID 107459537
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107459587
2-methyl-N-[(4-methyl-2-thiomorpholin-4-yl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 62766049
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 107456361
2-methyl-N-[[4-(thiomorpholin-4-ylmethyl)-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62418455

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine (CID 107459866) is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1csc(N2CCSC(C)(C)CC2)n1.
What is the InChIKey of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is GSRCUHMHZZOTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3S2/c1-12(2)9-16-10-13-11-19-14(17-13)18-6-5-15(3,4)20-8-7-18/h11-12,16H,5-10H2,1-4H3.
What are the key properties of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine?
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 313.54 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107459866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).