2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C27H25N5O2S — CID 5276014

IUPAC2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1nc(N)sc1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C27H25N5O2S/c1-15-24(35-27(28)29-15)21-11-7-16-13-17(8-10-20(16)30-21)25-31-22-14-18(26(33)34)9-12-23(22)32(25)19-5-3-2-4-6-19/h7-14,19H,2-6H2,1H3,(H2,28,29)(H,33,34)
InChIKeyZVZCVQCOFYYGIW-UHFFFAOYSA-N
MW483.60 g/mol
LogP6.47
Rot. Bonds4

About 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276014) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276014
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCc1nc(N)sc1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1
InChIInChI=1S/C27H25N5O2S/c1-15-24(35-27(28)29-15)21-11-7-16-13-17(8-10-20(16)30-21)25-31-22-14-18(26(33)34)9-12-23(22)32(25)19-5-3-2-4-6-19/h7-14,19H,2-6H2,1H3,(H2,28,29)(H,33,34)
InChIKeyZVZCVQCOFYYGIW-UHFFFAOYSA-N
XLogP6.47
TPSA106.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.60
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276014) is 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is Cc1nc(N)sc1-c1ccc2cc(-c3nc4cc(C(=O)O)ccc4n3C3CCCCC3)ccc2n1.
What is the InChIKey of 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is ZVZCVQCOFYYGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c1-15-24(35-27(28)29-15)21-11-7-16-13-17(8-10-20(16)30-21)25-31-22-14-18(26(33)34)9-12-23(22)32(25)19-5-3-2-4-6-19/h7-14,19H,2-6H2,1H3,(H2,28,29)(H,33,34).
What are the key properties of 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 483.60 g/mol, XLogP of 6.47, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-4-methyl-1,3-thiazol-5-yl)quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).