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

C17H34N2OS — CID 107459363

IUPACN-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(CN2CCSC(C)(C)CC2)CCOC1
InChIInChI=1S/C17H34N2OS/c1-15(2)11-18-12-17(6-9-20-14-17)13-19-7-5-16(3,4)21-10-8-19/h15,18H,5-14H2,1-4H3
InChIKeyHNGQTSOXIAYNFU-UHFFFAOYSA-N
MW314.54 g/mol
LogP2.86
Rot. Bonds6

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

N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine (PubChem CID 107459363) has the molecular formula C17H34N2OS and a molecular weight of 314.54 g/mol. Its IUPAC name is N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
PubChem CID107459363
Molecular FormulaC17H34N2OS
Molecular Weight314.54 g/mol
Exact Mass314.24
IUPAC NameN-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(CN2CCSC(C)(C)CC2)CCOC1
InChIInChI=1S/C17H34N2OS/c1-15(2)11-18-12-17(6-9-20-14-17)13-19-7-5-16(3,4)21-10-8-19/h15,18H,5-14H2,1-4H3
InChIKeyHNGQTSOXIAYNFU-UHFFFAOYSA-N
XLogP2.86
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

3-methyl-1-[[3-[(2-methylpropylamino)methyl]oxolan-3-yl]methyl]pyrrolidin-3-ol
CID 103358497
2-methyl-N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]oxolan-3-yl]methyl]propan-1-amine
CID 62261940
2-methyl-N-[[3-(morpholin-4-ylmethyl)oxan-3-yl]methyl]propan-1-amine
CID 55243009
1-[[3-[(2-methylpropylamino)methyl]oxolan-3-yl]methyl]piperidin-3-ol
CID 62261044
[4-[[3-[(2-methylpropylamino)methyl]oxolan-3-yl]methyl]morpholin-2-yl]methanol
CID 81214333
2-methyl-N-[[1-(thiomorpholin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine
CID 62262879
N-[[3-(8-azaspiro[4.5]decan-8-ylmethyl)oxolan-3-yl]methyl]ethanamine
CID 63159734
N-[[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexyl]methyl]ethanamine
CID 107459430
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine
CID 107456216
N-[[3-[(2-ethylazepan-1-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 104691962
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 107456361
4-methyl-1-[[3-(propylaminomethyl)oxolan-3-yl]methyl]piperidin-4-ol
CID 81115170

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine (CID 107459363) is N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(CN2CCSC(C)(C)CC2)CCOC1.
What is the InChIKey of N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is HNGQTSOXIAYNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2OS/c1-15(2)11-18-12-17(6-9-20-14-17)13-19-7-5-16(3,4)21-10-8-19/h15,18H,5-14H2,1-4H3.
What are the key properties of N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine?
N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 314.54 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxolan-3-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 107459363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).