2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide

C13H12N4OS2 — CID 107805126

IUPAC2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc3ncsc3c2)cs1
InChIInChI=1S/C13H12N4OS2/c1-7(14)13-17-10(5-19-13)12(18)16-8-2-3-9-11(4-8)20-6-15-9/h2-7H,14H2,1H3,(H,16,18)
InChIKeyJTTKTHWDFPIPDF-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.02
Rot. Bonds3

About 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide

2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide (PubChem CID 107805126) has the molecular formula C13H12N4OS2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide
PubChem CID107805126
Molecular FormulaC13H12N4OS2
Molecular Weight304.40 g/mol
Exact Mass304.05
IUPAC Name2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)Nc2ccc3ncsc3c2)cs1
InChIInChI=1S/C13H12N4OS2/c1-7(14)13-17-10(5-19-13)12(18)16-8-2-3-9-11(4-8)20-6-15-9/h2-7H,14H2,1H3,(H,16,18)
InChIKeyJTTKTHWDFPIPDF-UHFFFAOYSA-N
XLogP3.02
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-aminoethyl)-N-(3-bromo-4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 66388011
N-(1,3-benzothiazol-6-yl)-2-[(1R)-1-(cyclopentanecarbonylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 171914221
2-(1-aminoethyl)-N-(4-bromophenyl)-1,3-thiazole-4-carboxamide
CID 66374568
2-(1-aminoethyl)-N-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 66372661
2-(1-aminoethyl)-N-(3-fluoro-4-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 66390343
2-(1-aminoethyl)-N-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 66390934
2-(1-aminoethyl)-N-(3-ethynylphenyl)-1,3-thiazole-4-carboxamide
CID 66373632
2-(1-aminoethyl)-N-(1H-indol-5-yl)-1,3-thiazole-4-carboxamide
CID 66389323
2-(1-aminoethyl)-N-[3-(dimethylamino)-4-methylphenyl]-1,3-thiazole-4-carboxamide
CID 115377305
2-(1-aminoethyl)-N-(3-cyanophenyl)-1,3-thiazole-4-carboxamide
CID 66374193
2-(1-aminoethyl)-N-(3-propoxyphenyl)-1,3-thiazole-4-carboxamide
CID 66390218
N-(1,3-benzothiazol-6-yl)-5-(methylamino)pyridine-2-carboxamide
CID 107801394

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide (CID 107805126) is 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide is CC(N)c1nc(C(=O)Nc2ccc3ncsc3c2)cs1.
What is the InChIKey of 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is JTTKTHWDFPIPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4OS2/c1-7(14)13-17-10(5-19-13)12(18)16-8-2-3-9-11(4-8)20-6-15-9/h2-7H,14H2,1H3,(H,16,18).
What are the key properties of 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 304.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-(1,3-benzothiazol-6-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 107805126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).