N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine

C15H24FN3S — CID 107459593

IUPACN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccnc(N2CCSC(C)(C)CC2)c1F
InChIInChI=1S/C15H24FN3S/c1-4-17-11-12-5-7-18-14(13(12)16)19-8-6-15(2,3)20-10-9-19/h5,7,17H,4,6,8-11H2,1-3H3
InChIKeyRCXQLALNJOHAQN-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.05
Rot. Bonds4

About N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine

N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine (PubChem CID 107459593) has the molecular formula C15H24FN3S and a molecular weight of 297.44 g/mol. Its IUPAC name is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine
PubChem CID107459593
Molecular FormulaC15H24FN3S
Molecular Weight297.44 g/mol
Exact Mass297.17
IUPAC NameN-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine
SMILESCCNCc1ccnc(N2CCSC(C)(C)CC2)c1F
InChIInChI=1S/C15H24FN3S/c1-4-17-11-12-5-7-18-14(13(12)16)19-8-6-15(2,3)20-10-9-19/h5,7,17H,4,6,8-11H2,1-3H3
InChIKeyRCXQLALNJOHAQN-UHFFFAOYSA-N
XLogP3.05
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-fluoro-2-morpholin-4-yl-4-pyridinyl)methyl]ethanamine
CID 105388738
1-[2-(4-ethyl-4-methylpiperidin-1-yl)-3-fluoro-4-pyridinyl]-N-methylmethanamine
CID 105389819
N-[[2-(4-ethoxypiperidin-1-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine
CID 105389234
1-[2-(3-azaspiro[5.5]undecan-3-yl)-3-fluoro-4-pyridinyl]-N-methylmethanamine
CID 105389757
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
CID 107459537
N-[(3-fluoro-2-piperidin-1-yl-4-pyridinyl)methyl]-2-methylpropan-1-amine
CID 105388882
N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
CID 107459559
N-[[2-(2-ethylthiomorpholin-4-yl)-3-fluoro-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105390466
1-[4-(ethylaminomethyl)-3-fluoro-2-pyridinyl]-N,N-dimethylpiperidin-3-amine
CID 105390071
N-[[3-fluoro-2-[3-(trifluoromethyl)piperidin-1-yl]-4-pyridinyl]methyl]ethanamine
CID 105390053
(3-fluoro-2-thiomorpholin-4-yl-4-pyridinyl)methanol
CID 105382896
N-[[2-(4-ethylpiperidin-1-yl)-3-fluoro-4-pyridinyl]methyl]propan-1-amine
CID 105389675

Frequently Asked Questions

What is the IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine?
The IUPAC name of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine (CID 107459593) is N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine is CCNCc1ccnc(N2CCSC(C)(C)CC2)c1F.
What is the InChIKey of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine?
The InChIKey is RCXQLALNJOHAQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3S/c1-4-17-11-12-5-7-18-14(13(12)16)19-8-6-15(2,3)20-10-9-19/h5,7,17H,4,6,8-11H2,1-3H3.
What are the key properties of N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine?
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine has a molecular weight of 297.44 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine is sourced from PubChem (CID 107459593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).