3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide

C17H24N4OS — CID 138666125

IUPAC3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)Nc1csc(C)n1)=C(C)C
InChIInChI=1S/C17H24N4OS/c1-10(2)14(16(22)20-13-9-23-12(4)19-13)11(3)15(18-6)21-17(5)7-8-17/h9,21H,6-8H2,1-5H3,(H,20,22)/b15-11-
InChIKeyRUEPGLFFBZFZDR-PTNGSMBKSA-N
MW332.47 g/mol
LogP3.80
Rot. Bonds6

About 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide (PubChem CID 138666125) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide.

Molecular Properties

Compound Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide
PubChem CID138666125
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide
SMILESC=N/C(NC1(C)CC1)=C(\C)C(C(=O)Nc1csc(C)n1)=C(C)C
InChIInChI=1S/C17H24N4OS/c1-10(2)14(16(22)20-13-9-23-12(4)19-13)11(3)15(18-6)21-17(5)7-8-17/h9,21H,6-8H2,1-5H3,(H,20,22)/b15-11-
InChIKeyRUEPGLFFBZFZDR-PTNGSMBKSA-N
XLogP3.80
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(1,3-thiazol-2-yl)but-2-enamide
CID 138666243
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(4-methyl-1,3-thiazol-2-yl)but-2-enamide
CID 138666860
(4Z)-2-methyl-4-[(methylideneamino)-[methyl-(1-methylcyclopropyl)amino]methylidene]-5-methylimino-N-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-3-carboxamide
CID 170209153

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide?
The IUPAC name of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide (CID 138666125) is 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide.
What is the SMILES notation for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide?
The canonical SMILES for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide is C=N/C(NC1(C)CC1)=C(\C)C(C(=O)Nc1csc(C)n1)=C(C)C.
What is the InChIKey of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide?
The InChIKey is RUEPGLFFBZFZDR-PTNGSMBKSA-N. The full InChI is InChI=1S/C17H24N4OS/c1-10(2)14(16(22)20-13-9-23-12(4)19-13)11(3)15(18-6)21-17(5)7-8-17/h9,21H,6-8H2,1-5H3,(H,20,22)/b15-11-.
What are the key properties of 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide?
3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide has a molecular weight of 332.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(E)-1-[(1-methylcyclopropyl)amino]-1-(methylideneamino)prop-1-en-2-yl]-N-(2-methyl-1,3-thiazol-4-yl)but-2-enamide is sourced from PubChem (CID 138666125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).