N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

C15H16ClN5OS — CID 78778468

IUPACN-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESCCC(C)n1nccc1NC(=O)C=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C15H16ClN5OS/c1-3-10(2)21-12(6-7-17-21)18-13(22)5-4-11-14(16)19-15-20(11)8-9-23-15/h4-10H,3H2,1-2H3,(H,18,22)
InChIKeyHHTKDSAWHNEXQI-UHFFFAOYSA-N
MW349.85 g/mol
LogP3.87
Rot. Bonds5

About N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (PubChem CID 78778468) has the molecular formula C15H16ClN5OS and a molecular weight of 349.85 g/mol. Its IUPAC name is N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
PubChem CID78778468
Molecular FormulaC15H16ClN5OS
Molecular Weight349.85 g/mol
Exact Mass349.08
IUPAC NameN-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESCCC(C)n1nccc1NC(=O)C=Cc1c(Cl)nc2sccn12
InChIInChI=1S/C15H16ClN5OS/c1-3-10(2)21-12(6-7-17-21)18-13(22)5-4-11-14(16)19-15-20(11)8-9-23-15/h4-10H,3H2,1-2H3,(H,18,22)
InChIKeyHHTKDSAWHNEXQI-UHFFFAOYSA-N
XLogP3.87
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.85
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The IUPAC name of N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (CID 78778468) is N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The canonical SMILES for N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is CCC(C)n1nccc1NC(=O)C=Cc1c(Cl)nc2sccn12.
What is the InChIKey of N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The InChIKey is HHTKDSAWHNEXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5OS/c1-3-10(2)21-12(6-7-17-21)18-13(22)5-4-11-14(16)19-15-20(11)8-9-23-15/h4-10H,3H2,1-2H3,(H,18,22).
What are the key properties of N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide has a molecular weight of 349.85 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 78778468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).