1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

C34H21N7S — CID 3929429

IUPAC1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2nn(-c3ccccc3)cc2-c2ccccc2)c(-c2nc3ccccc3s2)c(N)n2c1nc1ccccc12
InChIInChI=1S/C34H21N7S/c35-19-23-29(31-24(21-11-3-1-4-12-21)20-40(39-31)22-13-5-2-6-14-22)30(34-38-26-16-8-10-18-28(26)42-34)32(36)41-27-17-9-7-15-25(27)37-33(23)41/h1-18,20H,36H2
InChIKeyALFOIYBXJHQMCF-UHFFFAOYSA-N
MW559.66 g/mol
LogP7.74
Rot. Bonds4

About 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile

1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (PubChem CID 3929429) has the molecular formula C34H21N7S and a molecular weight of 559.66 g/mol. Its IUPAC name is 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.

Molecular Properties

Compound Name1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
PubChem CID3929429
Molecular FormulaC34H21N7S
Molecular Weight559.66 g/mol
Exact Mass559.16
IUPAC Name1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile
SMILESN#Cc1c(-c2nn(-c3ccccc3)cc2-c2ccccc2)c(-c2nc3ccccc3s2)c(N)n2c1nc1ccccc12
InChIInChI=1S/C34H21N7S/c35-19-23-29(31-24(21-11-3-1-4-12-21)20-40(39-31)22-13-5-2-6-14-22)30(34-38-26-16-8-10-18-28(26)42-34)32(36)41-27-17-9-7-15-25(27)37-33(23)41/h1-18,20H,36H2
InChIKeyALFOIYBXJHQMCF-UHFFFAOYSA-N
XLogP7.74
TPSA97.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.66
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-diphenylpyrazol-4-yl)-1,3-benzothiazole
CID 46870644
5-amino-4-(1,3-benzothiazol-2-yl)-2-phenylthiophene-3-carbonitrile
CID 171984076
1-amino-3-methylpyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 15210133
1-amino-3-(5-chloro-2-hydroxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 137089119
1,3,4-triphenylpyrazole
CID 555882
(Z)-2-(1,3-benzothiazol-2-yl)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enenitrile
CID 40630796
(2E)-2-(hydroxymethylidene)-1-oxo-3-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 135496360
1-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
CID 21208647
3-phenylpyrimido[1,6-a]benzimidazole-4-carbonitrile
CID 15113967
4-(1,3-diphenylpyrazol-4-yl)-2-methyl-5-oxoindeno[1,2-b]pyridine-3-carbonitrile
CID 171985433
3-cyclopropyl-1-phenylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5056759
4-(1-amino-2,4-dicyanopyrido[1,2-a]benzimidazol-3-yl)-N-(3-hydroxypropyl)benzamide
CID 56673359

Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The IUPAC name of 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile (CID 3929429) is 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile.
What is the SMILES notation for 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The canonical SMILES for 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is N#Cc1c(-c2nn(-c3ccccc3)cc2-c2ccccc2)c(-c2nc3ccccc3s2)c(N)n2c1nc1ccccc12.
What is the InChIKey of 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
The InChIKey is ALFOIYBXJHQMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N7S/c35-19-23-29(31-24(21-11-3-1-4-12-21)20-40(39-31)22-13-5-2-6-14-22)30(34-38-26-16-8-10-18-28(26)42-34)32(36)41-27-17-9-7-15-25(27)37-33(23)41/h1-18,20H,36H2.
What are the key properties of 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile?
1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile has a molecular weight of 559.66 g/mol, XLogP of 7.74, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(1,3-benzothiazol-2-yl)-3-(1,4-diphenylpyrazol-3-yl)pyrido[1,2-a]benzimidazole-4-carbonitrile is sourced from PubChem (CID 3929429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).