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

C14H14N4OS2 — CID 66389325

IUPAC2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCc2nc3ccccc3s2)cs1
InChIInChI=1S/C14H14N4OS2/c1-8(15)14-18-10(7-20-14)13(19)16-6-12-17-9-4-2-3-5-11(9)21-12/h2-5,7-8H,6,15H2,1H3,(H,16,19)
InChIKeyRWHPRMSBAFVGMA-UHFFFAOYSA-N
MW318.43 g/mol
LogP2.70
Rot. Bonds4

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

2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide (PubChem CID 66389325) has the molecular formula C14H14N4OS2 and a molecular weight of 318.43 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
PubChem CID66389325
Molecular FormulaC14H14N4OS2
Molecular Weight318.43 g/mol
Exact Mass318.06
IUPAC Name2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCc2nc3ccccc3s2)cs1
InChIInChI=1S/C14H14N4OS2/c1-8(15)14-18-10(7-20-14)13(19)16-6-12-17-9-4-2-3-5-11(9)21-12/h2-5,7-8H,6,15H2,1H3,(H,16,19)
InChIKeyRWHPRMSBAFVGMA-UHFFFAOYSA-N
XLogP2.70
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.43
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-amino-N-(1,3-benzothiazol-2-ylmethyl)propanamide;hydrochloride
CID 119269745
2-(1-aminoethyl)-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3766569
2-(1-aminoethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3832023
N-(1,3-benzothiazol-2-ylmethyl)-2-(4-methoxyphenyl)-1,3-thiazole-4-carboxamide
CID 134049696
2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 107218444
N-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanamide
CID 47098657
2-(1-aminoethyl)-N-[(1S)-1-phenylethyl]-1,3-thiazole-4-carboxamide
CID 66388213
N-(1,3-benzothiazol-2-ylmethyl)thiophene-2-carboxamide
CID 18110672
3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
CID 66388542
2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3705174
2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 106390834
N-(1,3-benzothiazol-2-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 60730154

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide (CID 66389325) is 2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide is CC(N)c1nc(C(=O)NCc2nc3ccccc3s2)cs1.
What is the InChIKey of 2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is RWHPRMSBAFVGMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS2/c1-8(15)14-18-10(7-20-14)13(19)16-6-12-17-9-4-2-3-5-11(9)21-12/h2-5,7-8H,6,15H2,1H3,(H,16,19).
What are the key properties of 2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 318.43 g/mol, XLogP of 2.70, 4 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-2-ylmethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66389325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).