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

C22H18N6OS — CID 137373749

IUPAC4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C)n3)[nH]2)cc1
InChIInChI=1S/C22H18N6OS/c1-23-22(29)14-5-3-13(4-6-14)21-25-19(20(26-21)17-9-10-28(2)27-17)15-7-8-16-18(11-15)30-12-24-16/h3-12H,1-2H3,(H,23,29)(H,25,26)
InChIKeyDBQAJLSMJDYSDJ-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.11
Rot. Bonds4

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

4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide (PubChem CID 137373749) has the molecular formula C22H18N6OS and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide
PubChem CID137373749
Molecular FormulaC22H18N6OS
Molecular Weight414.49 g/mol
Exact Mass414.13
IUPAC Name4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C)n3)[nH]2)cc1
InChIInChI=1S/C22H18N6OS/c1-23-22(29)14-5-3-13(4-6-14)21-25-19(20(26-21)17-9-10-28(2)27-17)15-7-8-16-18(11-15)30-12-24-16/h3-12H,1-2H3,(H,23,29)(H,25,26)
InChIKeyDBQAJLSMJDYSDJ-UHFFFAOYSA-N
XLogP4.11
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.11
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]-N-methylbenzamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide (CID 137373749) is 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide is CNC(=O)c1ccc(-c2nc(-c3ccc4ncsc4c3)c(-c3ccn(C)n3)[nH]2)cc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide?
The InChIKey is DBQAJLSMJDYSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6OS/c1-23-22(29)14-5-3-13(4-6-14)21-25-19(20(26-21)17-9-10-28(2)27-17)15-7-8-16-18(11-15)30-12-24-16/h3-12H,1-2H3,(H,23,29)(H,25,26).
What are the key properties of 4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide?
4-[4-(1,3-benzothiazol-6-yl)-5-(1-methylpyrazol-3-yl)-1H-imidazol-2-yl]-N-methylbenzamide has a molecular weight of 414.49 g/mol, XLogP of 4.11, 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]-N-methylbenzamide is sourced from PubChem (CID 137373749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).