4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide

C22H26N6O3S — CID 23656749

IUPAC4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide
SMILESO=C1NCC(c2ccsc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C22H26N6O3S/c29-20-17(4-3-14(12-24-20)15-7-11-32-13-15)25-21(30)27-9-5-16(6-10-27)28-18-2-1-8-23-19(18)26-22(28)31/h1-2,7-8,11,13-14,16-17H,3-6,9-10,12H2,(H,24,29)(H,25,30)(H,23,26,31)/t14?,17-/m1/s1
InChIKeySQGMZUYNMBXPCG-FBMWCMRBSA-N
MW454.56 g/mol
LogP2.19
Rot. Bonds3

About 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide

4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide (PubChem CID 23656749) has the molecular formula C22H26N6O3S and a molecular weight of 454.56 g/mol. Its IUPAC name is 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide
PubChem CID23656749
Molecular FormulaC22H26N6O3S
Molecular Weight454.56 g/mol
Exact Mass454.18
IUPAC Name4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide
SMILESO=C1NCC(c2ccsc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C22H26N6O3S/c29-20-17(4-3-14(12-24-20)15-7-11-32-13-15)25-21(30)27-9-5-16(6-10-27)28-18-2-1-8-23-19(18)26-22(28)31/h1-2,7-8,11,13-14,16-17H,3-6,9-10,12H2,(H,24,29)(H,25,30)(H,23,26,31)/t14?,17-/m1/s1
InChIKeySQGMZUYNMBXPCG-FBMWCMRBSA-N
XLogP2.19
TPSA112.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.56
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide?
The IUPAC name of 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide (CID 23656749) is 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide?
The canonical SMILES for 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide is O=C1NCC(c2ccsc2)CC[C@H]1NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide?
The InChIKey is SQGMZUYNMBXPCG-FBMWCMRBSA-N. The full InChI is InChI=1S/C22H26N6O3S/c29-20-17(4-3-14(12-24-20)15-7-11-32-13-15)25-21(30)27-9-5-16(6-10-27)28-18-2-1-8-23-19(18)26-22(28)31/h1-2,7-8,11,13-14,16-17H,3-6,9-10,12H2,(H,24,29)(H,25,30)(H,23,26,31)/t14?,17-/m1/s1.
What are the key properties of 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide?
4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide has a molecular weight of 454.56 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-N-[(3R)-2-oxo-6-thiophen-3-ylazepan-3-yl]piperidine-1-carboxamide is sourced from PubChem (CID 23656749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).