2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide

C12H16N4OS — CID 106390834

IUPAC2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCc2ccn(C)c2)cs1
InChIInChI=1S/C12H16N4OS/c1-8(13)12-15-10(7-18-12)11(17)14-5-9-3-4-16(2)6-9/h3-4,6-8H,5,13H2,1-2H3,(H,14,17)
InChIKeyAHYLLYQXSTXOQB-UHFFFAOYSA-N
MW264.35 g/mol
LogP1.43
Rot. Bonds4

About 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide

2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 106390834) has the molecular formula C12H16N4OS and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide
PubChem CID106390834
Molecular FormulaC12H16N4OS
Molecular Weight264.35 g/mol
Exact Mass264.10
IUPAC Name2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCc2ccn(C)c2)cs1
InChIInChI=1S/C12H16N4OS/c1-8(13)12-15-10(7-18-12)11(17)14-5-9-3-4-16(2)6-9/h3-4,6-8H,5,13H2,1-2H3,(H,14,17)
InChIKeyAHYLLYQXSTXOQB-UHFFFAOYSA-N
XLogP1.43
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-aminoethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 107218444
2-(1-aminoethyl)-N-[(3,4-dimethoxyphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3757058
3-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]benzoic acid
CID 66388542
2-(1-aminoethyl)-N-(thiophen-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 3832023
2-(1-aminoethyl)-N-[(2-chlorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3766569
2-(1-aminoethyl)-N-[(2,4-difluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 3705174
2-(1-aminoethyl)-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]-1,3-thiazole-4-carboxamide
CID 106381203
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
2-(1-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374745
2-(1-aminoethyl)-N-(1,3-benzothiazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66389325
2-(1-aminoethyl)-N-(3-amino-2-hydroxy-3-oxopropyl)-1,3-thiazole-4-carboxamide
CID 106175806
2-(1-aminoethyl)-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 66373599

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide (CID 106390834) is 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide is CC(N)c1nc(C(=O)NCc2ccn(C)c2)cs1.
What is the InChIKey of 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is AHYLLYQXSTXOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS/c1-8(13)12-15-10(7-18-12)11(17)14-5-9-3-4-16(2)6-9/h3-4,6-8H,5,13H2,1-2H3,(H,14,17).
What are the key properties of 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 264.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminoethyl)-N-[(1-methylpyrrol-3-yl)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 106390834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).