2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide

C16H28N4O2S — CID 119887541

IUPAC2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCOCCCN1CCC(NC(=O)c2csc(CN)n2)C(C)C1
InChIInChI=1S/C16H28N4O2S/c1-3-22-8-4-6-20-7-5-13(12(2)10-20)19-16(21)14-11-23-15(9-17)18-14/h11-13H,3-10,17H2,1-2H3,(H,19,21)
InChIKeyMVJNNMOPBZVSIA-UHFFFAOYSA-N
MW340.49 g/mol
LogP1.47
Rot. Bonds8

About 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide (PubChem CID 119887541) has the molecular formula C16H28N4O2S and a molecular weight of 340.49 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
PubChem CID119887541
Molecular FormulaC16H28N4O2S
Molecular Weight340.49 g/mol
Exact Mass340.19
IUPAC Name2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide
SMILESCCOCCCN1CCC(NC(=O)c2csc(CN)n2)C(C)C1
InChIInChI=1S/C16H28N4O2S/c1-3-22-8-4-6-20-7-5-13(12(2)10-20)19-16(21)14-11-23-15(9-17)18-14/h11-13H,3-10,17H2,1-2H3,(H,19,21)
InChIKeyMVJNNMOPBZVSIA-UHFFFAOYSA-N
XLogP1.47
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide (CID 119887541) is 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide is CCOCCCN1CCC(NC(=O)c2csc(CN)n2)C(C)C1.
What is the InChIKey of 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is MVJNNMOPBZVSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2S/c1-3-22-8-4-6-20-7-5-13(12(2)10-20)19-16(21)14-11-23-15(9-17)18-14/h11-13H,3-10,17H2,1-2H3,(H,19,21).
What are the key properties of 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 340.49 g/mol, XLogP of 1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[1-(3-ethoxypropyl)-3-methylpiperidin-4-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 119887541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).