N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine

C16H27N3S — CID 107459559

IUPACN-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccncc1N1CCSC(C)(C)CC1
InChIInChI=1S/C16H27N3S/c1-4-7-17-12-14-5-8-18-13-15(14)19-9-6-16(2,3)20-11-10-19/h5,8,13,17H,4,6-7,9-12H2,1-3H3
InChIKeyBVGIPTAGBAIZLO-UHFFFAOYSA-N
MW293.48 g/mol
LogP3.30
Rot. Bonds5

About N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine

N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine (PubChem CID 107459559) has the molecular formula C16H27N3S and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
PubChem CID107459559
Molecular FormulaC16H27N3S
Molecular Weight293.48 g/mol
Exact Mass293.19
IUPAC NameN-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1ccncc1N1CCSC(C)(C)CC1
InChIInChI=1S/C16H27N3S/c1-4-7-17-12-14-5-8-18-13-15(14)19-9-6-16(2,3)20-11-10-19/h5,8,13,17H,4,6-7,9-12H2,1-3H3
InChIKeyBVGIPTAGBAIZLO-UHFFFAOYSA-N
XLogP3.30
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methanamine
CID 107453166
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 107459634
N-[[3-(8-azaspiro[4.5]decan-8-yl)-4-pyridinyl]methyl]ethanamine
CID 105073842
4-[3-(chloromethyl)-4-pyridinyl]-7,7-dimethyl-1,4-thiazepane
CID 107458305
N-[[3-(3-azaspiro[5.5]undecan-3-yl)-4-pyridinyl]methyl]ethanamine
CID 105073768
N-[[3-(4-methylazepan-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 105073921
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107459587
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 107459872
N-[(3-pyrrolidin-1-yl-4-pyridinyl)methyl]ethanamine
CID 105072608
N-[[3-(3-ethoxypiperidin-1-yl)-4-pyridinyl]methyl]propan-1-amine
CID 105073711
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-3-fluoro-4-pyridinyl]methyl]ethanamine
CID 107459593
N-[[2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]furan-3-yl]methyl]propan-1-amine
CID 107456153

Frequently Asked Questions

What is the IUPAC name of N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine (CID 107459559) is N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine is CCCNCc1ccncc1N1CCSC(C)(C)CC1.
What is the InChIKey of N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine?
The InChIKey is BVGIPTAGBAIZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3S/c1-4-7-17-12-14-5-8-18-13-15(14)19-9-6-16(2,3)20-11-10-19/h5,8,13,17H,4,6-7,9-12H2,1-3H3.
What are the key properties of N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine?
N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine has a molecular weight of 293.48 g/mol, XLogP of 3.30, 5 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)-4-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 107459559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).