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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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).