4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid

C24H23N5O3S — CID 83286232

IUPAC4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
SMILESCc1nc2cccnc2n1C1CCN(c2ccc(C(=O)O)cc2NC(=O)c2cccs2)CC1
InChIInChI=1S/C24H23N5O3S/c1-15-26-18-4-2-10-25-22(18)29(15)17-8-11-28(12-9-17)20-7-6-16(24(31)32)14-19(20)27-23(30)21-5-3-13-33-21/h2-7,10,13-14,17H,8-9,11-12H2,1H3,(H,27,30)(H,31,32)
InChIKeyCBPWXUXQRUHEJM-UHFFFAOYSA-N
MW461.55 g/mol
LogP4.59
Rot. Bonds5

About 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid

4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid (PubChem CID 83286232) has the molecular formula C24H23N5O3S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
PubChem CID83286232
Molecular FormulaC24H23N5O3S
Molecular Weight461.55 g/mol
Exact Mass461.15
IUPAC Name4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid
SMILESCc1nc2cccnc2n1C1CCN(c2ccc(C(=O)O)cc2NC(=O)c2cccs2)CC1
InChIInChI=1S/C24H23N5O3S/c1-15-26-18-4-2-10-25-22(18)29(15)17-8-11-28(12-9-17)20-7-6-16(24(31)32)14-19(20)27-23(30)21-5-3-13-33-21/h2-7,10,13-14,17H,8-9,11-12H2,1H3,(H,27,30)(H,31,32)
InChIKeyCBPWXUXQRUHEJM-UHFFFAOYSA-N
XLogP4.59
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid?
The IUPAC name of 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid (CID 83286232) is 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid.
What is the SMILES notation for 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid?
The canonical SMILES for 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid is Cc1nc2cccnc2n1C1CCN(c2ccc(C(=O)O)cc2NC(=O)c2cccs2)CC1.
What is the InChIKey of 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid?
The InChIKey is CBPWXUXQRUHEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S/c1-15-26-18-4-2-10-25-22(18)29(15)17-8-11-28(12-9-17)20-7-6-16(24(31)32)14-19(20)27-23(30)21-5-3-13-33-21/h2-7,10,13-14,17H,8-9,11-12H2,1H3,(H,27,30)(H,31,32).
What are the key properties of 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid?
4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid has a molecular weight of 461.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-3-(thiophene-2-carbonylamino)benzoic acid is sourced from PubChem (CID 83286232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).