N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide

C10H10N4O2S — CID 23461605

IUPACN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NCC(=O)N2CC2C#N)s1
InChIInChI=1S/C10H10N4O2S/c1-6-12-3-8(17-6)10(16)13-4-9(15)14-5-7(14)2-11/h3,7H,4-5H2,1H3,(H,13,16)
InChIKeyKUCRZMCYSMLKPS-UHFFFAOYSA-N
MW250.28 g/mol
LogP-0.08
Rot. Bonds3

About N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide

N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide (PubChem CID 23461605) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide
PubChem CID23461605
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC NameN-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncc(C(=O)NCC(=O)N2CC2C#N)s1
InChIInChI=1S/C10H10N4O2S/c1-6-12-3-8(17-6)10(16)13-4-9(15)14-5-7(14)2-11/h3,7H,4-5H2,1H3,(H,13,16)
InChIKeyKUCRZMCYSMLKPS-UHFFFAOYSA-N
XLogP-0.08
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide (CID 23461605) is N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide is Cc1ncc(C(=O)NCC(=O)N2CC2C#N)s1.
What is the InChIKey of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is KUCRZMCYSMLKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-6-12-3-8(17-6)10(16)13-4-9(15)14-5-7(14)2-11/h3,7H,4-5H2,1H3,(H,13,16).
What are the key properties of N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide?
N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 250.28 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-cyanoaziridin-1-yl)-2-oxoethyl]-2-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 23461605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).