N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C16H29N3OS — CID 62767426

IUPACN-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCCC(OCCC)C2)nc1C
InChIInChI=1S/C16H29N3OS/c1-4-8-17-11-15-13(3)18-16(21-15)19-9-6-7-14(12-19)20-10-5-2/h14,17H,4-12H2,1-3H3
InChIKeyLDUYOLMPQHCRHA-UHFFFAOYSA-N
MW311.50 g/mol
LogP3.35
Rot. Bonds8

About N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 62767426) has the molecular formula C16H29N3OS and a molecular weight of 311.50 g/mol. Its IUPAC name is N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID62767426
Molecular FormulaC16H29N3OS
Molecular Weight311.50 g/mol
Exact Mass311.20
IUPAC NameN-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNCc1sc(N2CCCC(OCCC)C2)nc1C
InChIInChI=1S/C16H29N3OS/c1-4-8-17-11-15-13(3)18-16(21-15)19-9-6-7-14(12-19)20-10-5-2/h14,17H,4-12H2,1-3H3
InChIKeyLDUYOLMPQHCRHA-UHFFFAOYSA-N
XLogP3.35
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 62767426) is N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNCc1sc(N2CCCC(OCCC)C2)nc1C.
What is the InChIKey of N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is LDUYOLMPQHCRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3OS/c1-4-8-17-11-15-13(3)18-16(21-15)19-9-6-7-14(12-19)20-10-5-2/h14,17H,4-12H2,1-3H3.
What are the key properties of N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 311.50 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 62767426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).