2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide

C16H17N5OS2 — CID 46269600

IUPAC2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCc1c(C)nn(-c2nc(CC(=O)Nc3nccs3)cs2)c1C
InChIInChI=1S/C16H17N5OS2/c1-4-5-13-10(2)20-21(11(13)3)16-18-12(9-24-16)8-14(22)19-15-17-6-7-23-15/h4,6-7,9H,1,5,8H2,2-3H3,(H,17,19,22)
InChIKeyHHBLTVZUJBDIJA-UHFFFAOYSA-N
MW359.48 g/mol
LogP3.31
Rot. Bonds6

About 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide

2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 46269600) has the molecular formula C16H17N5OS2 and a molecular weight of 359.48 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide
PubChem CID46269600
Molecular FormulaC16H17N5OS2
Molecular Weight359.48 g/mol
Exact Mass359.09
IUPAC Name2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide
SMILESC=CCc1c(C)nn(-c2nc(CC(=O)Nc3nccs3)cs2)c1C
InChIInChI=1S/C16H17N5OS2/c1-4-5-13-10(2)20-21(11(13)3)16-18-12(9-24-16)8-14(22)19-15-17-6-7-23-15/h4,6-7,9H,1,5,8H2,2-3H3,(H,17,19,22)
InChIKeyHHBLTVZUJBDIJA-UHFFFAOYSA-N
XLogP3.31
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.48
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
The IUPAC name of 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide (CID 46269600) is 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide.
What is the SMILES notation for 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
The canonical SMILES for 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide is C=CCc1c(C)nn(-c2nc(CC(=O)Nc3nccs3)cs2)c1C.
What is the InChIKey of 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
The InChIKey is HHBLTVZUJBDIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS2/c1-4-5-13-10(2)20-21(11(13)3)16-18-12(9-24-16)8-14(22)19-15-17-6-7-23-15/h4,6-7,9H,1,5,8H2,2-3H3,(H,17,19,22).
What are the key properties of 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide?
2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 359.48 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-4-prop-2-enylpyrazol-1-yl)-1,3-thiazol-4-yl]-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 46269600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).