2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide

C13H23N3OS — CID 113287433

IUPAC2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCCCNC(=O)c1csc(C(C)N)n1
InChIInChI=1S/C13H23N3OS/c1-9(2)6-4-5-7-15-12(17)11-8-18-13(16-11)10(3)14/h8-10H,4-7,14H2,1-3H3,(H,15,17)
InChIKeyBBFXXOFXRIMFPE-UHFFFAOYSA-N
MW269.41 g/mol
LogP2.72
Rot. Bonds7

About 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide

2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide (PubChem CID 113287433) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide
PubChem CID113287433
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCCCNC(=O)c1csc(C(C)N)n1
InChIInChI=1S/C13H23N3OS/c1-9(2)6-4-5-7-15-12(17)11-8-18-13(16-11)10(3)14/h8-10H,4-7,14H2,1-3H3,(H,15,17)
InChIKeyBBFXXOFXRIMFPE-UHFFFAOYSA-N
XLogP2.72
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 52.72
H-Bond Donors ≤ 52
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 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide (CID 113287433) is 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide is CC(C)CCCCNC(=O)c1csc(C(C)N)n1.
What is the InChIKey of 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide?
The InChIKey is BBFXXOFXRIMFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3OS/c1-9(2)6-4-5-7-15-12(17)11-8-18-13(16-11)10(3)14/h8-10H,4-7,14H2,1-3H3,(H,15,17).
What are the key properties of 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide has a molecular weight of 269.41 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 113287433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).