4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide

C23H20N6OS — CID 137394484

IUPAC4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1-c1nc(-c2ccc3ncsc3c2)c(-c2ccn(C)n2)[nH]1
InChIInChI=1S/C23H20N6OS/c1-12-8-15(22(24)30)9-13(2)19(12)23-26-20(21(27-23)17-6-7-29(3)28-17)14-4-5-16-18(10-14)31-11-25-16/h4-11H,1-3H3,(H2,24,30)(H,26,27)
InChIKeyVNPFTGHWYKAPNF-UHFFFAOYSA-N
MW428.52 g/mol
LogP4.47
Rot. Bonds4

About 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide

4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide (PubChem CID 137394484) has the molecular formula C23H20N6OS and a molecular weight of 428.52 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide
PubChem CID137394484
Molecular FormulaC23H20N6OS
Molecular Weight428.52 g/mol
Exact Mass428.14
IUPAC Name4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide
SMILESCc1cc(C(N)=O)cc(C)c1-c1nc(-c2ccc3ncsc3c2)c(-c2ccn(C)n2)[nH]1
InChIInChI=1S/C23H20N6OS/c1-12-8-15(22(24)30)9-13(2)19(12)23-26-20(21(27-23)17-6-7-29(3)28-17)14-4-5-16-18(10-14)31-11-25-16/h4-11H,1-3H3,(H2,24,30)(H,26,27)
InChIKeyVNPFTGHWYKAPNF-UHFFFAOYSA-N
XLogP4.47
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.52
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide (CID 137394484) is 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide is Cc1cc(C(N)=O)cc(C)c1-c1nc(-c2ccc3ncsc3c2)c(-c2ccn(C)n2)[nH]1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide?
The InChIKey is VNPFTGHWYKAPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6OS/c1-12-8-15(22(24)30)9-13(2)19(12)23-26-20(21(27-23)17-6-7-29(3)28-17)14-4-5-16-18(10-14)31-11-25-16/h4-11H,1-3H3,(H2,24,30)(H,26,27).
What are the key properties of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide?
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide has a molecular weight of 428.52 g/mol, XLogP of 4.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-3,5-dimethylbenzamide is sourced from PubChem (CID 137394484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).