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

C9H12N4OS — CID 66374975

IUPAC2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCCC#N)cs1
InChIInChI=1S/C9H12N4OS/c1-6(11)9-13-7(5-15-9)8(14)12-4-2-3-10/h5-6H,2,4,11H2,1H3,(H,12,14)
InChIKeySNCWIHVOGCKWSP-UHFFFAOYSA-N
MW224.29 g/mol
LogP0.81
Rot. Bonds4

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

2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide (PubChem CID 66374975) has the molecular formula C9H12N4OS and a molecular weight of 224.29 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide
PubChem CID66374975
Molecular FormulaC9H12N4OS
Molecular Weight224.29 g/mol
Exact Mass224.07
IUPAC Name2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NCCC#N)cs1
InChIInChI=1S/C9H12N4OS/c1-6(11)9-13-7(5-15-9)8(14)12-4-2-3-10/h5-6H,2,4,11H2,1H3,(H,12,14)
InChIKeySNCWIHVOGCKWSP-UHFFFAOYSA-N
XLogP0.81
TPSA91.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-aminoethyl)-N-(5-methylhexyl)-1,3-thiazole-4-carboxamide
CID 113287433
2-(1-aminoethyl)-N-[3-(dimethylamino)propyl]-1,3-thiazole-4-carboxamide
CID 66374195
2-(1-aminoethyl)-N-[(1-hydroxycyclohexyl)methyl]-1,3-thiazole-4-carboxamide
CID 66389389
2-(1-aminoethyl)-N,N-bis(cyanomethyl)-1,3-thiazole-4-carboxamide
CID 66374374
2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
2-(1-aminoethyl)-N-(3-propoxypropyl)-1,3-thiazole-4-carboxamide
CID 82939939
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
6-[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-ethylhexanoic acid
CID 66390146
2-(1-aminoethyl)-N-[2-(cyclohexen-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 3432872
2-(1-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374745
2-(1-aminoethyl)-N-(1-hydroxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 66375369

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide (CID 66374975) is 2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide is CC(N)c1nc(C(=O)NCCC#N)cs1.
What is the InChIKey of 2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is SNCWIHVOGCKWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4OS/c1-6(11)9-13-7(5-15-9)8(14)12-4-2-3-10/h5-6H,2,4,11H2,1H3,(H,12,14).
What are the key properties of 2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(2-cyanoethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 224.29 g/mol, XLogP of 0.81, 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-(2-cyanoethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66374975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).