2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide

C12H21N3O2S — CID 113265997

IUPAC2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCCCCOCCCNC(=O)c1csc(CN)n1
InChIInChI=1S/C12H21N3O2S/c1-2-3-6-17-7-4-5-14-12(16)10-9-18-11(8-13)15-10/h9H,2-8,13H2,1H3,(H,14,16)
InChIKeyNPGRPCCJJBPLRC-UHFFFAOYSA-N
MW271.39 g/mol
LogP1.54
Rot. Bonds9

About 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide (PubChem CID 113265997) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
PubChem CID113265997
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide
SMILESCCCCOCCCNC(=O)c1csc(CN)n1
InChIInChI=1S/C12H21N3O2S/c1-2-3-6-17-7-4-5-14-12(16)10-9-18-11(8-13)15-10/h9H,2-8,13H2,1H3,(H,14,16)
InChIKeyNPGRPCCJJBPLRC-UHFFFAOYSA-N
XLogP1.54
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-(3-ethoxypropyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119675579
2-(aminomethyl)-N-[2-(2-methoxyethoxy)ethyl]-1,3-thiazole-4-carboxamide
CID 66377889
2-(aminomethyl)-N-[3-(cyclopropylmethoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119693263
2-(aminomethyl)-N-(3-aminopropyl)-1,3-thiazole-4-carboxamide
CID 66375745
2-(1-aminoethyl)-N-(3-propoxypropyl)-1,3-thiazole-4-carboxamide
CID 82939939
2-(aminomethyl)-N-(2-hydroxyethyl)-1,3-thiazole-4-carboxamide
CID 66375870
2-(2-aminoethyl)-N-(4-ethoxybutyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120622259
2-(aminomethyl)-N-[2-(4-methylcyclohexyl)ethyl]-1,3-thiazole-4-carboxamide
CID 66380240
2-(aminomethyl)-N-[2-(dimethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 83109262
2-(2-aminoethyl)-N-[3-(2-phenylethoxy)propyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120624379
2-(2-aminoethyl)-N-(3-propan-2-yloxypropyl)-1,3-thiazole-4-carboxamide
CID 66388359
2-(aminomethyl)-N-[3-(N-ethylanilino)propyl]-1,3-thiazole-4-carboxamide
CID 119835722

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide (CID 113265997) is 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide is CCCCOCCCNC(=O)c1csc(CN)n1.
What is the InChIKey of 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide?
The InChIKey is NPGRPCCJJBPLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-2-3-6-17-7-4-5-14-12(16)10-9-18-11(8-13)15-10/h9H,2-8,13H2,1H3,(H,14,16).
What are the key properties of 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide has a molecular weight of 271.39 g/mol, XLogP of 1.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(3-butoxypropyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 113265997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).