3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide

C16H16N4OS — CID 78772190

IUPAC3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
SMILESCC(C)n1nccc1NC(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C16H16N4OS/c1-11(2)20-14(9-10-17-20)19-15(21)7-8-16-18-12-5-3-4-6-13(12)22-16/h3-11H,1-2H3,(H,19,21)
InChIKeyXSSIMYCCAYOADS-UHFFFAOYSA-N
MW312.40 g/mol
LogP3.73
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide (PubChem CID 78772190) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
PubChem CID78772190
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide
SMILESCC(C)n1nccc1NC(=O)C=Cc1nc2ccccc2s1
InChIInChI=1S/C16H16N4OS/c1-11(2)20-14(9-10-17-20)19-15(21)7-8-16-18-12-5-3-4-6-13(12)22-16/h3-11H,1-2H3,(H,19,21)
InChIKeyXSSIMYCCAYOADS-UHFFFAOYSA-N
XLogP3.73
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 53.73
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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Related Compounds

N-(2-propan-2-ylpyrazol-3-yl)-3-quinoxalin-2-ylprop-2-enamide
CID 78772196
(E)-3-(1,3-benzothiazol-2-yl)-N-[4-(triazol-2-yl)phenyl]prop-2-enamide
CID 78885200
3-(1,3-benzothiazol-2-yl)-N-(2-phenylpropyl)prop-2-enamide
CID 76858744
(E)-3-(1,3-benzothiazol-2-yl)-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 9247902
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-tert-butylphenyl)prop-2-enamide
CID 7920135
3-(1,3-benzothiazol-2-yl)-N-(3-methylbutyl)prop-2-enamide
CID 4805937
(E)-3-(1,3-benzothiazol-2-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 7733790
4-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)piperazine-1-carboxamide
CID 72912494
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 18156008
ethyl 2-[[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]amino]benzoate
CID 7768304
(E)-3-(1,3-benzothiazol-2-yl)-N-(3-chlorophenyl)prop-2-enamide
CID 7733875
(E)-3-(1,3-benzothiazol-2-yl)-N-quinolin-6-ylprop-2-enamide
CID 55784269

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide (CID 78772190) is 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide is CC(C)n1nccc1NC(=O)C=Cc1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
The InChIKey is XSSIMYCCAYOADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-11(2)20-14(9-10-17-20)19-15(21)7-8-16-18-12-5-3-4-6-13(12)22-16/h3-11H,1-2H3,(H,19,21).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide has a molecular weight of 312.40 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(2-propan-2-ylpyrazol-3-yl)prop-2-enamide is sourced from PubChem (CID 78772190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).