N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide

C23H27N5O2S — CID 46221179

IUPACN-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide
SMILESC=CCn1nc(C(=O)NCc2ccccc2)cc1-c1sc(NC(=O)C(C)(C)C)nc1C
InChIInChI=1S/C23H27N5O2S/c1-6-12-28-18(19-15(2)25-22(31-19)26-21(30)23(3,4)5)13-17(27-28)20(29)24-14-16-10-8-7-9-11-16/h6-11,13H,1,12,14H2,2-5H3,(H,24,29)(H,25,26,30)
InChIKeyUZWYUWCKTSDHEH-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.42
Rot. Bonds7

About N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide

N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide (PubChem CID 46221179) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide
PubChem CID46221179
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC NameN-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide
SMILESC=CCn1nc(C(=O)NCc2ccccc2)cc1-c1sc(NC(=O)C(C)(C)C)nc1C
InChIInChI=1S/C23H27N5O2S/c1-6-12-28-18(19-15(2)25-22(31-19)26-21(30)23(3,4)5)13-17(27-28)20(29)24-14-16-10-8-7-9-11-16/h6-11,13H,1,12,14H2,2-5H3,(H,24,29)(H,25,26,30)
InChIKeyUZWYUWCKTSDHEH-UHFFFAOYSA-N
XLogP4.42
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide?
The IUPAC name of N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide (CID 46221179) is N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide?
The canonical SMILES for N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide is C=CCn1nc(C(=O)NCc2ccccc2)cc1-c1sc(NC(=O)C(C)(C)C)nc1C.
What is the InChIKey of N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide?
The InChIKey is UZWYUWCKTSDHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-6-12-28-18(19-15(2)25-22(31-19)26-21(30)23(3,4)5)13-17(27-28)20(29)24-14-16-10-8-7-9-11-16/h6-11,13H,1,12,14H2,2-5H3,(H,24,29)(H,25,26,30).
What are the key properties of N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide?
N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide has a molecular weight of 437.57 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-(2,2-dimethylpropanoylamino)-4-methyl-1,3-thiazol-5-yl]-1-prop-2-enylpyrazole-3-carboxamide is sourced from PubChem (CID 46221179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).