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

C14H23N3S — CID 62287310

IUPACN-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccnc1N1CCCSCC1
InChIInChI=1S/C14H23N3S/c1-2-6-15-12-13-5-3-7-16-14(13)17-8-4-10-18-11-9-17/h3,5,7,15H,2,4,6,8-12H2,1H3
InChIKeyZPTNAYKBRDSQPQ-UHFFFAOYSA-N
MW265.43 g/mol
LogP2.52
Rot. Bonds5

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

N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine (PubChem CID 62287310) has the molecular formula C14H23N3S and a molecular weight of 265.43 g/mol. Its IUPAC name is N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
PubChem CID62287310
Molecular FormulaC14H23N3S
Molecular Weight265.43 g/mol
Exact Mass265.16
IUPAC NameN-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
SMILESCCCNCc1cccnc1N1CCCSCC1
InChIInChI=1S/C14H23N3S/c1-2-6-15-12-13-5-3-7-16-14(13)17-8-4-10-18-11-9-17/h3,5,7,15H,2,4,6,8-12H2,1H3
InChIKeyZPTNAYKBRDSQPQ-UHFFFAOYSA-N
XLogP2.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.43
LogP ≤ 52.52
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine (CID 62287310) is N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine is CCCNCc1cccnc1N1CCCSCC1.
What is the InChIKey of N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine?
The InChIKey is ZPTNAYKBRDSQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3S/c1-2-6-15-12-13-5-3-7-16-14(13)17-8-4-10-18-11-9-17/h3,5,7,15H,2,4,6,8-12H2,1H3.
What are the key properties of N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine?
N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine has a molecular weight of 265.43 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine is sourced from PubChem (CID 62287310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).