(E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide

C15H20N4OS — CID 75534669

IUPAC(E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESCn1nc(CC(C)(C)C)cc1NC(=O)/C=C/c1cscn1
InChIInChI=1S/C15H20N4OS/c1-15(2,3)8-12-7-13(19(4)18-12)17-14(20)6-5-11-9-21-10-16-11/h5-7,9-10H,8H2,1-4H3,(H,17,20)/b6-5+
InChIKeyIHSAJGMOLOODEO-AATRIKPKSA-N
MW304.42 g/mol
LogP3.12
Rot. Bonds4

About (E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide

(E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide (PubChem CID 75534669) has the molecular formula C15H20N4OS and a molecular weight of 304.42 g/mol. Its IUPAC name is (E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide
PubChem CID75534669
Molecular FormulaC15H20N4OS
Molecular Weight304.42 g/mol
Exact Mass304.14
IUPAC Name(E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide
SMILESCn1nc(CC(C)(C)C)cc1NC(=O)/C=C/c1cscn1
InChIInChI=1S/C15H20N4OS/c1-15(2,3)8-12-7-13(19(4)18-12)17-14(20)6-5-11-9-21-10-16-11/h5-7,9-10H,8H2,1-4H3,(H,17,20)/b6-5+
InChIKeyIHSAJGMOLOODEO-AATRIKPKSA-N
XLogP3.12
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.42
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide (CID 75534669) is (E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide is Cn1nc(CC(C)(C)C)cc1NC(=O)/C=C/c1cscn1.
What is the InChIKey of (E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
The InChIKey is IHSAJGMOLOODEO-AATRIKPKSA-N. The full InChI is InChI=1S/C15H20N4OS/c1-15(2,3)8-12-7-13(19(4)18-12)17-14(20)6-5-11-9-21-10-16-11/h5-7,9-10H,8H2,1-4H3,(H,17,20)/b6-5+.
What are the key properties of (E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide?
(E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide has a molecular weight of 304.42 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(2,2-dimethylpropyl)-1-methylpyrazol-5-yl]-3-(1,3-thiazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75534669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).