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

C10H13N3O2S2 — CID 3855660

IUPAC2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NC2CCSC2=O)cs1
InChIInChI=1S/C10H13N3O2S2/c1-5(11)9-13-7(4-17-9)8(14)12-6-2-3-16-10(6)15/h4-6H,2-3,11H2,1H3,(H,12,14)
InChIKeyXQHKCVSXSTWIJY-UHFFFAOYSA-N
MW271.37 g/mol
LogP0.92
Rot. Bonds3

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

2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3855660) has the molecular formula C10H13N3O2S2 and a molecular weight of 271.37 g/mol. Its IUPAC name is 2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
PubChem CID3855660
Molecular FormulaC10H13N3O2S2
Molecular Weight271.37 g/mol
Exact Mass271.04
IUPAC Name2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide
SMILESCC(N)c1nc(C(=O)NC2CCSC2=O)cs1
InChIInChI=1S/C10H13N3O2S2/c1-5(11)9-13-7(4-17-9)8(14)12-6-2-3-16-10(6)15/h4-6H,2-3,11H2,1H3,(H,12,14)
InChIKeyXQHKCVSXSTWIJY-UHFFFAOYSA-N
XLogP0.92
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.37
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1-aminoethyl)-N-hydroxy-1,3-thiazole-4-carboxamide
CID 66389377
2-(1-aminoethyl)-N-(3,5-dimethylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 66389960
2-(1-aminoethyl)-N-(2,4-dimethylcyclohexyl)-1,3-thiazole-4-carboxamide
CID 66389764
2-(1-aminoethyl)-N-(cyclopropylmethyl)-1,3-thiazole-4-carboxamide
CID 66373599
2-(1-aminoethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1,3-thiazole-4-carboxamide
CID 107222289
2-(1-aminoethyl)-N-(1-methylcyclopentyl)-1,3-thiazole-4-carboxamide
CID 66389528
2-(1-aminoethyl)-N-(oxan-4-ylmethyl)-1,3-thiazole-4-carboxamide
CID 66388405
2-(1-amino-3-methylbutyl)-N-cycloheptyl-1,3-thiazole-4-carboxamide
CID 3849663
2-(1-aminoethyl)-N-(1-hydroxypropan-2-yl)-1,3-thiazole-4-carboxamide
CID 66375369
2-(1-aminoethyl)-N-butan-2-yl-1,3-thiazole-4-carboxamide
CID 66374745
N-(4-aminocyclohexyl)-2-propan-2-yl-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119477267
2-[[[2-(1-aminoethyl)-1,3-thiazole-4-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 66390159

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide (CID 3855660) is 2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide is CC(N)c1nc(C(=O)NC2CCSC2=O)cs1.
What is the InChIKey of 2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is XQHKCVSXSTWIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O2S2/c1-5(11)9-13-7(4-17-9)8(14)12-6-2-3-16-10(6)15/h4-6H,2-3,11H2,1H3,(H,12,14).
What are the key properties of 2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide?
2-(1-aminoethyl)-N-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 271.37 g/mol, XLogP of 0.92, 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-(2-oxothiolan-3-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3855660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).