N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine

C15H26N4S — CID 107459587

IUPACN-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCSC(C)(C)CC2)cn1
InChIInChI=1S/C15H26N4S/c1-4-6-16-10-13-11-18-14(12-17-13)19-7-5-15(2,3)20-9-8-19/h11-12,16H,4-10H2,1-3H3
InChIKeyNYCOCNIZZSHUHD-UHFFFAOYSA-N
MW294.47 g/mol
LogP2.70
Rot. Bonds5

About N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine

N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine (PubChem CID 107459587) has the molecular formula C15H26N4S and a molecular weight of 294.47 g/mol. Its IUPAC name is N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
PubChem CID107459587
Molecular FormulaC15H26N4S
Molecular Weight294.47 g/mol
Exact Mass294.19
IUPAC NameN-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCSC(C)(C)CC2)cn1
InChIInChI=1S/C15H26N4S/c1-4-6-16-10-13-11-18-14(12-17-13)19-7-5-15(2,3)20-9-8-19/h11-12,16H,4-10H2,1-3H3
InChIKeyNYCOCNIZZSHUHD-UHFFFAOYSA-N
XLogP2.70
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[(5-pyrrolidin-1-ylpyrazin-2-yl)methyl]propan-1-amine
CID 107378814
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 107459872
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methyl-3-pyridinyl]methyl]propan-1-amine
CID 107459634
N-[[5-(4-propan-2-ylpiperazin-1-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107379246
N-[[3-(7,7-dimethyl-1,4-thiazepan-4-yl)-4-pyridinyl]methyl]propan-1-amine
CID 107459559
N-[[6-(7,7-dimethyl-1,4-thiazepan-4-yl)pyridazin-3-yl]methyl]ethanamine
CID 107459537
N-[[5-(2,2,6-trimethylmorpholin-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107379635
N-[[5-(2,6-dimethylmorpholin-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107378847
N-[[5-(3-propan-2-ylpyrrolidin-1-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107380839
N-[[6-(8-azaspiro[4.5]decan-8-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 66451089
N-[[5-(4-ethyl-4-methylpiperidin-1-yl)pyrazin-2-yl]methyl]-2-methylpropan-2-amine
CID 107380091
2-methyl-N-[[5-(1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107379892

Frequently Asked Questions

What is the IUPAC name of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine (CID 107459587) is N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine is CCCNCc1cnc(N2CCSC(C)(C)CC2)cn1.
What is the InChIKey of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine?
The InChIKey is NYCOCNIZZSHUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4S/c1-4-6-16-10-13-11-18-14(12-17-13)19-7-5-15(2,3)20-9-8-19/h11-12,16H,4-10H2,1-3H3.
What are the key properties of N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine?
N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine has a molecular weight of 294.47 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrazin-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 107459587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).