1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine

C15H25N3S — CID 80635191

IUPAC1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1cnc(N2CCCSCC2)c(C)c1
InChIInChI=1S/C15H25N3S/c1-3-14(16)10-13-9-12(2)15(17-11-13)18-5-4-7-19-8-6-18/h9,11,14H,3-8,10,16H2,1-2H3
InChIKeyQVIOFVYZFSLPBA-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.61
Rot. Bonds4

About 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine

1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine (PubChem CID 80635191) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine.

Molecular Properties

Compound Name1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine
PubChem CID80635191
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine
SMILESCCC(N)Cc1cnc(N2CCCSCC2)c(C)c1
InChIInChI=1S/C15H25N3S/c1-3-14(16)10-13-9-12(2)15(17-11-13)18-5-4-7-19-8-6-18/h9,11,14H,3-8,10,16H2,1-2H3
InChIKeyQVIOFVYZFSLPBA-UHFFFAOYSA-N
XLogP2.61
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-5-methyl-3-pyridinyl]butan-2-amine
CID 80634124
N-methyl-1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methanamine
CID 80629688
N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 80629616
1-[5-(2-aminobutyl)-3-methyl-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 80634867
1-[5-methyl-6-(3-methylpyrrolidin-1-yl)-3-pyridinyl]butan-2-amine
CID 80634790
N-[(5-methyl-6-thiomorpholin-4-yl-3-pyridinyl)methyl]propan-2-amine
CID 80629574
1-[6-(3,4-dimethylpiperazin-1-yl)-5-methyl-3-pyridinyl]butan-2-amine
CID 80634855
1-(2-pyrrolidin-1-ylpyrimidin-5-yl)butan-2-amine
CID 62757918
5-methyl-6-thiomorpholin-4-ylpyridin-3-amine
CID 62477032
1-[6-(4-ethylazepan-1-yl)-5-methyl-3-pyridinyl]propan-2-amine
CID 80634462
(5-methyl-6-piperidin-1-yl-3-pyridinyl)methanamine
CID 79885911
(1R)-1-[6-(azepan-1-yl)-5-methyl-3-pyridinyl]propan-1-amine
CID 124501455

Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine?
The IUPAC name of 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine (CID 80635191) is 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine.
What is the SMILES notation for 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine?
The canonical SMILES for 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine is CCC(N)Cc1cnc(N2CCCSCC2)c(C)c1.
What is the InChIKey of 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine?
The InChIKey is QVIOFVYZFSLPBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-3-14(16)10-13-9-12(2)15(17-11-13)18-5-4-7-19-8-6-18/h9,11,14H,3-8,10,16H2,1-2H3.
What are the key properties of 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine?
1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine has a molecular weight of 279.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]butan-2-amine is sourced from PubChem (CID 80635191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).