(E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide

C12H18N2OS — CID 46896118

IUPAC(E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide
SMILESCC(C)Cc1ncc(/C=C/C(=O)N(C)C)s1
InChIInChI=1S/C12H18N2OS/c1-9(2)7-11-13-8-10(16-11)5-6-12(15)14(3)4/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyVKWXKCCCRYNUSQ-AATRIKPKSA-N
MW238.36 g/mol
LogP2.44
Rot. Bonds4

About (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide

(E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide (PubChem CID 46896118) has the molecular formula C12H18N2OS and a molecular weight of 238.36 g/mol. Its IUPAC name is (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide
PubChem CID46896118
Molecular FormulaC12H18N2OS
Molecular Weight238.36 g/mol
Exact Mass238.11
IUPAC Name(E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide
SMILESCC(C)Cc1ncc(/C=C/C(=O)N(C)C)s1
InChIInChI=1S/C12H18N2OS/c1-9(2)7-11-13-8-10(16-11)5-6-12(15)14(3)4/h5-6,8-9H,7H2,1-4H3/b6-5+
InChIKeyVKWXKCCCRYNUSQ-AATRIKPKSA-N
XLogP2.44
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.36
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide (CID 46896118) is (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide is CC(C)Cc1ncc(/C=C/C(=O)N(C)C)s1.
What is the InChIKey of (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide?
The InChIKey is VKWXKCCCRYNUSQ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H18N2OS/c1-9(2)7-11-13-8-10(16-11)5-6-12(15)14(3)4/h5-6,8-9H,7H2,1-4H3/b6-5+.
What are the key properties of (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide?
(E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide has a molecular weight of 238.36 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-3-[2-(2-methylpropyl)-1,3-thiazol-5-yl]prop-2-enamide is sourced from PubChem (CID 46896118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).