4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide

C32H29N5O3S — CID 87652772

IUPAC4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cccc(-c2[nH]c(C34CCC(C(=O)Nc5nc6ccccc6s5)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C32H29N5O3S/c1-19-5-4-7-22(33-19)27-26(20-9-10-23-24(17-20)40-18-39-23)35-28(36-27)31-11-14-32(15-12-31,16-13-31)29(38)37-30-34-21-6-2-3-8-25(21)41-30/h2-10,17H,11-16,18H2,1H3,(H,35,36)(H,34,37,38)
InChIKeySCLUKIYIEQXKPC-UHFFFAOYSA-N
MW563.68 g/mol
LogP7.02
Rot. Bonds5

About 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide

4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 87652772) has the molecular formula C32H29N5O3S and a molecular weight of 563.68 g/mol. Its IUPAC name is 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
PubChem CID87652772
Molecular FormulaC32H29N5O3S
Molecular Weight563.68 g/mol
Exact Mass563.20
IUPAC Name4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide
SMILESCc1cccc(-c2[nH]c(C34CCC(C(=O)Nc5nc6ccccc6s5)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C32H29N5O3S/c1-19-5-4-7-22(33-19)27-26(20-9-10-23-24(17-20)40-18-39-23)35-28(36-27)31-11-14-32(15-12-31,16-13-31)29(38)37-30-34-21-6-2-3-8-25(21)41-30/h2-10,17H,11-16,18H2,1H3,(H,35,36)(H,34,37,38)
InChIKeySCLUKIYIEQXKPC-UHFFFAOYSA-N
XLogP7.02
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.68
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-ethylbicyclo[2.2.2]octane-1-carboxamide
CID 69010283
4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide
CID 91139818
N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-1-bicyclo[2.2.2]octanyl]acetamide
CID 10456129
4-[5-(6-methyl-2-pyridinyl)-4-quinoxalin-6-yl-1H-imidazol-2-yl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 10026189
N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]thiophene-2-carboxamide
CID 10158985
N-[[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methyl]-4-benzoylbenzamide
CID 10186138
4-(1,3-benzodioxol-5-yl)-2-methyl-5-(6-methyl-2-pyridinyl)-1,3-thiazole
CID 68885515
3-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid
CID 142779159
benzyl N-[4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]cyclohexyl]carbamate
CID 11627625
2-[4-(1,3-benzodioxol-5-yl)-2-[(3-fluorophenyl)methyl]-1H-imidazol-5-yl]-6-methylpyridine
CID 44546379
6-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-7H-imidazo[1,2-a]imidazole
CID 10087230
2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide
CID 16813518

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide (CID 87652772) is 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide is Cc1cccc(-c2[nH]c(C34CCC(C(=O)Nc5nc6ccccc6s5)(CC3)CC4)nc2-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is SCLUKIYIEQXKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O3S/c1-19-5-4-7-22(33-19)27-26(20-9-10-23-24(17-20)40-18-39-23)35-28(36-27)31-11-14-32(15-12-31,16-13-31)29(38)37-30-34-21-6-2-3-8-25(21)41-30/h2-10,17H,11-16,18H2,1H3,(H,35,36)(H,34,37,38).
What are the key properties of 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide?
4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 563.68 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzodioxol-5-yl)-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]-N-(1,3-benzothiazol-2-yl)bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 87652772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).