N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide

C22H18N4O2S — CID 166413510

IUPACN-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1
InChIInChI=1S/C22H18N4O2S/c1-3-20(27)25(2)18-10-6-16(7-11-18)21(28)23-17-8-4-15(5-9-17)19-14-26-12-13-29-22(26)24-19/h3-14H,1H2,2H3,(H,23,28)
InChIKeyZBHASCYCWKAKGL-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.46
Rot. Bonds5

About N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide

N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide (PubChem CID 166413510) has the molecular formula C22H18N4O2S and a molecular weight of 402.48 g/mol. Its IUPAC name is N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide.

Molecular Properties

Compound NameN-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
PubChem CID166413510
Molecular FormulaC22H18N4O2S
Molecular Weight402.48 g/mol
Exact Mass402.12
IUPAC NameN-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1
InChIInChI=1S/C22H18N4O2S/c1-3-20(27)25(2)18-10-6-16(7-11-18)21(28)23-17-8-4-15(5-9-17)19-14-26-12-13-29-22(26)24-19/h3-14H,1H2,2H3,(H,23,28)
InChIKeyZBHASCYCWKAKGL-UHFFFAOYSA-N
XLogP4.46
TPSA66.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.46
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 N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The IUPAC name of N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide (CID 166413510) is N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide.
What is the SMILES notation for N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The canonical SMILES for N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide is C=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(-c3cn4ccsc4n3)cc2)cc1.
What is the InChIKey of N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide?
The InChIKey is ZBHASCYCWKAKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O2S/c1-3-20(27)25(2)18-10-6-16(7-11-18)21(28)23-17-8-4-15(5-9-17)19-14-26-12-13-29-22(26)24-19/h3-14H,1H2,2H3,(H,23,28).
What are the key properties of N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide?
N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide has a molecular weight of 402.48 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-imidazo[2,1-b][1,3]thiazol-6-ylphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide is sourced from PubChem (CID 166413510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).