2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine

C15H25N3S — CID 81248241

IUPAC2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnccc1N1CCCSCC1
InChIInChI=1S/C15H25N3S/c1-15(2,3)17-12-13-11-16-6-5-14(13)18-7-4-9-19-10-8-18/h5-6,11,17H,4,7-10,12H2,1-3H3
InChIKeyFCSKIWCFCFODFJ-UHFFFAOYSA-N
MW279.45 g/mol
LogP2.91
Rot. Bonds3

About 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine

2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine (PubChem CID 81248241) has the molecular formula C15H25N3S and a molecular weight of 279.45 g/mol. Its IUPAC name is 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine
PubChem CID81248241
Molecular FormulaC15H25N3S
Molecular Weight279.45 g/mol
Exact Mass279.18
IUPAC Name2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine
SMILESCC(C)(C)NCc1cnccc1N1CCCSCC1
InChIInChI=1S/C15H25N3S/c1-15(2,3)17-12-13-11-16-6-5-14(13)18-7-4-9-19-10-8-18/h5-6,11,17H,4,7-10,12H2,1-3H3
InChIKeyFCSKIWCFCFODFJ-UHFFFAOYSA-N
XLogP2.91
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.45
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine (CID 81248241) is 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine is CC(C)(C)NCc1cnccc1N1CCCSCC1.
What is the InChIKey of 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is FCSKIWCFCFODFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3S/c1-15(2,3)17-12-13-11-16-6-5-14(13)18-7-4-9-19-10-8-18/h5-6,11,17H,4,7-10,12H2,1-3H3.
What are the key properties of 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine?
2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 279.45 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 81248241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).