N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide

C22H18N4O3S — CID 24658343

IUPACN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide
SMILESCc1nc(NC(=O)c2cncn2-c2ccccc2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O3S/c1-14-20(10-15-7-8-18-19(9-15)29-13-28-18)30-22(24-14)25-21(27)17-11-23-12-26(17)16-5-3-2-4-6-16/h2-9,11-12H,10,13H2,1H3,(H,24,25,27)
InChIKeyJIHSEJLASDUUHV-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.21
Rot. Bonds5

About N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide (PubChem CID 24658343) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide
PubChem CID24658343
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide
SMILESCc1nc(NC(=O)c2cncn2-c2ccccc2)sc1Cc1ccc2c(c1)OCO2
InChIInChI=1S/C22H18N4O3S/c1-14-20(10-15-7-8-18-19(9-15)29-13-28-18)30-22(24-14)25-21(27)17-11-23-12-26(17)16-5-3-2-4-6-16/h2-9,11-12H,10,13H2,1H3,(H,24,25,27)
InChIKeyJIHSEJLASDUUHV-UHFFFAOYSA-N
XLogP4.21
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-(trifluoromethyl)benzamide
CID 30732849
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-bromo-2-fluorobenzamide
CID 30695106
(1R)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2,2-dichlorocyclopropane-1-carboxamide
CID 29427798
N'-(1,3-benzodioxole-5-carbonyl)-3-phenylimidazole-4-carbohydrazide
CID 17473757
(E)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-thiophen-2-ylprop-2-enamide
CID 29388110
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-4-chloro-3-(methylsulfamoyl)benzamide
CID 30695159
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-2-(4-methoxyphenyl)quinoline-4-carboxamide
CID 2429429
N-[5-[(3-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836880
N-[2-(1,3-benzodioxol-5-yl)-2-methylpropyl]-3-phenylimidazole-4-carboxamide
CID 71685686
N-[2-[[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 30695153
N-[5-[(2-chlorophenyl)methyl]-4-methyl-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 43836881
(3S,7aR)-N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-7a-methyl-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxamide
CID 31302077

Frequently Asked Questions

What is the IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide?
The IUPAC name of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide (CID 24658343) is N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide.
What is the SMILES notation for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide?
The canonical SMILES for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide is Cc1nc(NC(=O)c2cncn2-c2ccccc2)sc1Cc1ccc2c(c1)OCO2.
What is the InChIKey of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide?
The InChIKey is JIHSEJLASDUUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-14-20(10-15-7-8-18-19(9-15)29-13-28-18)30-22(24-14)25-21(27)17-11-23-12-26(17)16-5-3-2-4-6-16/h2-9,11-12H,10,13H2,1H3,(H,24,25,27).
What are the key properties of N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide?
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide has a molecular weight of 418.48 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3-phenylimidazole-4-carboxamide is sourced from PubChem (CID 24658343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).