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

C21H15N3O3S2 — CID 18283277

IUPACN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H15N3O3S2/c1-12-18(29-20(22-12)13-5-3-2-4-6-13)19(25)24-21-23-15(10-28-21)14-7-8-16-17(9-14)27-11-26-16/h2-10H,11H2,1H3,(H,23,24,25)
InChIKeyHCMRKPCSWNMNIM-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.22
Rot. Bonds4

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

N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (PubChem CID 18283277) has the molecular formula C21H15N3O3S2 and a molecular weight of 421.50 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
PubChem CID18283277
Molecular FormulaC21H15N3O3S2
Molecular Weight421.50 g/mol
Exact Mass421.06
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2ccccc2)sc1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1
InChIInChI=1S/C21H15N3O3S2/c1-12-18(29-20(22-12)13-5-3-2-4-6-13)19(25)24-21-23-15(10-28-21)14-7-8-16-17(9-14)27-11-26-16/h2-10H,11H2,1H3,(H,23,24,25)
InChIKeyHCMRKPCSWNMNIM-UHFFFAOYSA-N
XLogP5.22
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 9124109
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-methylbenzamide
CID 861896
4-methyl-2-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 41164239
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-fluorobenzamide
CID 8504539
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2-(4-methylphenyl)acetamide
CID 18198225
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-bromothiophene-2-carboxamide
CID 5080929
2,4-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1,3-thiazole-5-carboxamide
CID 16644283
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-4-methylthiadiazole-5-carboxamide
CID 5306643
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-7-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 16547031
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-2,2-dimethylpropanamide
CID 2329444
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-1-methylpyrazole-4-carboxamide
CID 18127706
N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 55415660

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide (CID 18283277) is N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is Cc1nc(-c2ccccc2)sc1C(=O)Nc1nc(-c2ccc3c(c2)OCO3)cs1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
The InChIKey is HCMRKPCSWNMNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N3O3S2/c1-12-18(29-20(22-12)13-5-3-2-4-6-13)19(25)24-21-23-15(10-28-21)14-7-8-16-17(9-14)27-11-26-16/h2-10H,11H2,1H3,(H,23,24,25).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide?
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 18283277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).