2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide

C12H17N5O3S — CID 24939061

IUPAC2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N/N=C/N2CCOCC2)s1
InChIInChI=1S/C12H17N5O3S/c1-8-10(21-12(14-8)15-9(2)18)11(19)16-13-7-17-3-5-20-6-4-17/h7H,3-6H2,1-2H3,(H,16,19)(H,14,15,18)/b13-7+
InChIKeySOKMVGDZFCVCHA-NTUHNPAUSA-N
MW311.37 g/mol
LogP0.42
Rot. Bonds4

About 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide

2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide (PubChem CID 24939061) has the molecular formula C12H17N5O3S and a molecular weight of 311.37 g/mol. Its IUPAC name is 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide
PubChem CID24939061
Molecular FormulaC12H17N5O3S
Molecular Weight311.37 g/mol
Exact Mass311.11
IUPAC Name2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide
SMILESCC(=O)Nc1nc(C)c(C(=O)N/N=C/N2CCOCC2)s1
InChIInChI=1S/C12H17N5O3S/c1-8-10(21-12(14-8)15-9(2)18)11(19)16-13-7-17-3-5-20-6-4-17/h7H,3-6H2,1-2H3,(H,16,19)(H,14,15,18)/b13-7+
InChIKeySOKMVGDZFCVCHA-NTUHNPAUSA-N
XLogP0.42
TPSA95.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.37
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide (CID 24939061) is 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide is CC(=O)Nc1nc(C)c(C(=O)N/N=C/N2CCOCC2)s1.
What is the InChIKey of 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide?
The InChIKey is SOKMVGDZFCVCHA-NTUHNPAUSA-N. The full InChI is InChI=1S/C12H17N5O3S/c1-8-10(21-12(14-8)15-9(2)18)11(19)16-13-7-17-3-5-20-6-4-17/h7H,3-6H2,1-2H3,(H,16,19)(H,14,15,18)/b13-7+.
What are the key properties of 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide?
2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide has a molecular weight of 311.37 g/mol, XLogP of 0.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4-methyl-N-[(E)-morpholin-4-ylmethylideneamino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 24939061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).