[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine

C17H29N3S — CID 107459606

IUPAC[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
SMILESCC1(C)CCN(c2cc(CN)cc(C(C)(C)C)n2)CCS1
InChIInChI=1S/C17H29N3S/c1-16(2,3)14-10-13(12-18)11-15(19-14)20-7-6-17(4,5)21-9-8-20/h10-11H,6-9,12,18H2,1-5H3
InChIKeyYVCGHCNUXYEWBD-UHFFFAOYSA-N
MW307.51 g/mol
LogP3.56
Rot. Bonds2

About [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine

[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine (PubChem CID 107459606) has the molecular formula C17H29N3S and a molecular weight of 307.51 g/mol. Its IUPAC name is [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine.

Molecular Properties

Compound Name[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
PubChem CID107459606
Molecular FormulaC17H29N3S
Molecular Weight307.51 g/mol
Exact Mass307.21
IUPAC Name[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
SMILESCC1(C)CCN(c2cc(CN)cc(C(C)(C)C)n2)CCS1
InChIInChI=1S/C17H29N3S/c1-16(2,3)14-10-13(12-18)11-15(19-14)20-7-6-17(4,5)21-9-8-20/h10-11H,6-9,12,18H2,1-5H3
InChIKeyYVCGHCNUXYEWBD-UHFFFAOYSA-N
XLogP3.56
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methanamine
CID 107453189
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylpyrimidin-4-amine
CID 107460206
4-[4-(chloromethyl)-6-propan-2-yl-2-pyridinyl]-7,7-dimethyl-1,4-thiazepane
CID 107458292
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 107460198
6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-propan-2-ylpyrimidin-4-amine
CID 107460240
2-[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-pyridinyl]ethanamine
CID 107459835
[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-fluorophenyl]methanamine
CID 107453127
[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107453166
4-[4-(chloromethyl)-2,6-difluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456779
[2-tert-butyl-6-(2-methylimidazol-1-yl)-4-pyridinyl]methanamine
CID 113381504
2-[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-5-fluorophenyl]ethanamine
CID 107459844
1-[4-(7,7-dimethyl-1,4-thiazepan-4-yl)-3,5-difluorophenyl]propan-2-amine
CID 107459832

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
The IUPAC name of [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine (CID 107459606) is [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine.
What is the SMILES notation for [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
The canonical SMILES for [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine is CC1(C)CCN(c2cc(CN)cc(C(C)(C)C)n2)CCS1.
What is the InChIKey of [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
The InChIKey is YVCGHCNUXYEWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3S/c1-16(2,3)14-10-13(12-18)11-15(19-14)20-7-6-17(4,5)21-9-8-20/h10-11H,6-9,12,18H2,1-5H3.
What are the key properties of [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine?
[2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine has a molecular weight of 307.51 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-6-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine is sourced from PubChem (CID 107459606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).