2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine

C33H25ClN6O3 — CID 157239112

IUPAC2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine
SMILESCc1cc2ncoc2cc1-c1ccc(N)nc1.Cc1cc2ncoc2cc1-c1ccc(NC(=O)c2ccccc2Cl)nc1
InChIInChI=1S/C20H14ClN3O2.C13H11N3O/c1-12-8-17-18(26-11-23-17)9-15(12)13-6-7-19(22-10-13)24-20(25)14-4-2-3-5-16(14)21;1-8-4-11-12(17-7-16-11)5-10(8)9-2-3-13(14)15-6-9/h2-11H,1H3,(H,22,24,25);2-7H,1H3,(H2,14,15)
InChIKeyAUZMVDKPCUVZPO-UHFFFAOYSA-N
MW589.06 g/mol
LogP7.88
Rot. Bonds4

About 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine

2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine (PubChem CID 157239112) has the molecular formula C33H25ClN6O3 and a molecular weight of 589.06 g/mol. Its IUPAC name is 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine.

Molecular Properties

Compound Name2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine
PubChem CID157239112
Molecular FormulaC33H25ClN6O3
Molecular Weight589.06 g/mol
Exact Mass588.17
IUPAC Name2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine
SMILESCc1cc2ncoc2cc1-c1ccc(N)nc1.Cc1cc2ncoc2cc1-c1ccc(NC(=O)c2ccccc2Cl)nc1
InChIInChI=1S/C20H14ClN3O2.C13H11N3O/c1-12-8-17-18(26-11-23-17)9-15(12)13-6-7-19(22-10-13)24-20(25)14-4-2-3-5-16(14)21;1-8-4-11-12(17-7-16-11)5-10(8)9-2-3-13(14)15-6-9/h2-11H,1H3,(H,22,24,25);2-7H,1H3,(H2,14,15)
InChIKeyAUZMVDKPCUVZPO-UHFFFAOYSA-N
XLogP7.88
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.06
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-chloro-3-[1,3]oxazolo[4,5-b]pyridin-2-ylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 1372494
N-((1-(5-(2-chloro-6-methoxyphenyl)pyridin-2-yl)piperidin-4-yl)methyl)-4-(5-cyano-7-isopropylbenzo[d]oxazol-2-yl)benzamide
CID 53318372
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
CID 156898812
2-[[4-(2-Chlorophenyl)-6-methyl-2-[(6-methyl-1,3-benzoxazol-2-yl)amino]-1,4-dihydropyrimidine-5-carbonyl]amino]pyridine-4-carboxylic acid
CID 156898995
9-(5-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
CID 67251581
9-(6-chloro-1,3-benzoxazol-2-yl)-1-(1H-indol-4-ylmethyl)-1,9-diazaspiro[5.5]undecan-2-one
CID 67251896
5-(1-methylindol-5-yl)-N-pyridin-2-yl-1,3-benzoxazol-2-amine
CID 68658194
2-(1,3-Dihydroisoindol-2-yl)-5-(2-methoxy-4-pyridinyl)-1,3-benzoxazole
CID 70903052
US11098044, Example 99
CID 155069353
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-N-(5-chloro-2-pyridinyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide
CID 73336296
4-(2-chlorophenyl)-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-6-methyl-N-pyridin-2-yl-1,4-dihydropyrimidine-5-carboxamide
CID 156898650
2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-N-[4-(methylcarbamoyl)-2-pyridinyl]-1,4-dihydropyrimidine-5-carboxamide
CID 156898683

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine?
The IUPAC name of 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine (CID 157239112) is 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine.
What is the SMILES notation for 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine?
The canonical SMILES for 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine is Cc1cc2ncoc2cc1-c1ccc(N)nc1.Cc1cc2ncoc2cc1-c1ccc(NC(=O)c2ccccc2Cl)nc1.
What is the InChIKey of 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine?
The InChIKey is AUZMVDKPCUVZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O2.C13H11N3O/c1-12-8-17-18(26-11-23-17)9-15(12)13-6-7-19(22-10-13)24-20(25)14-4-2-3-5-16(14)21;1-8-4-11-12(17-7-16-11)5-10(8)9-2-3-13(14)15-6-9/h2-11H,1H3,(H,22,24,25);2-7H,1H3,(H2,14,15).
What are the key properties of 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine?
2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine has a molecular weight of 589.06 g/mol, XLogP of 7.88, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[5-(5-methyl-1,3-benzoxazol-6-yl)-2-pyridinyl]benzamide;5-(5-methyl-1,3-benzoxazol-6-yl)pyridin-2-amine is sourced from PubChem (CID 157239112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).