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

C14H13N3OS — CID 66373632

IUPAC2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2csc(C(C)N)n2)c1
InChIInChI=1S/C14H13N3OS/c1-3-10-5-4-6-11(7-10)16-13(18)12-8-19-14(17-12)9(2)15/h1,4-9H,15H2,2H3,(H,16,18)
InChIKeyWICGMTYENHJZLE-UHFFFAOYSA-N
MW271.35 g/mol
LogP2.40
Rot. Bonds3

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

2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide (PubChem CID 66373632) has the molecular formula C14H13N3OS and a molecular weight of 271.35 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
PubChem CID66373632
Molecular FormulaC14H13N3OS
Molecular Weight271.35 g/mol
Exact Mass271.08
IUPAC Name2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2csc(C(C)N)n2)c1
InChIInChI=1S/C14H13N3OS/c1-3-10-5-4-6-11(7-10)16-13(18)12-8-19-14(17-12)9(2)15/h1,4-9H,15H2,2H3,(H,16,18)
InChIKeyWICGMTYENHJZLE-UHFFFAOYSA-N
XLogP2.40
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.35
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1-aminoethyl)-N-(3-cyanophenyl)-1,3-thiazole-4-carboxamide
CID 66374193
N-(3-ethynylphenyl)-2-methyl-1,3-thiazole-4-carboxamide
CID 47443678
2-amino-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
CID 55116246
2-(1-aminoethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66372661
2-(1-aminoethyl)-N-(3-propoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66390218
2-(1-aminoethyl)-N-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 66390934
2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66388011
2-(1-aminoethyl)-N-(1H-indol-5-yl)-1,3-thiazole-4-carboxamide
CID 66389323
2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide
CID 107805126
2-(1-aminoethyl)-N-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 66390343
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 66374568
2-(1-aminoethyl)-N-[3-(dimethylamino)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 115377305

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide (CID 66373632) is 2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide is C#Cc1cccc(NC(=O)c2csc(C(C)N)n2)c1.
What is the InChIKey of 2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide?
The InChIKey is WICGMTYENHJZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3OS/c1-3-10-5-4-6-11(7-10)16-13(18)12-8-19-14(17-12)9(2)15/h1,4-9H,15H2,2H3,(H,16,18).
What are the key properties of 2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide has a molecular weight of 271.35 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66373632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).