N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine

C35H43N7O2S — CID 170592018

About N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine

N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine (PubChem CID 170592018) has the molecular formula C35H43N7O2S and a molecular weight of 625.84 g/mol. Its IUPAC name is N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine.

Molecular Properties

• Compound Name: N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
• PubChem CID: 170592018
• Molecular Formula: C35H43N7O2S
• Molecular Weight: 625.84 g/mol
• Exact Mass: 625.32
• IUPAC Name: N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
• SMILES: CCCc1nc2nc(NC3CCNCC3)ccc2n1Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1
• InChI: InChI=1S/C35H43N7O2S/c1-5-9-33-39-35-30(14-15-32(38-35)37-27-16-18-36-19-17-27)42(33)21-25-12-13-28(26(20-25)22-43-6-2)29-10-7-8-11-31(29)45-41-34-23(3)24(4)44-40-34/h7-8,10-15,20,27,36H,5-6,9,16-19,21-22H2,1-4H3,(H,37,38)(H,40,41)
• InChIKey: NFDZTYKSJXKWFG-UHFFFAOYSA-N
• XLogP: 7.52
• TPSA: 102.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.84
LogP ≤ 5	7.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?

The IUPAC name of N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine (CID 170592018) is N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine.

What is the SMILES notation for N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?

The canonical SMILES for N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine is CCCc1nc2nc(NC3CCNCC3)ccc2n1Cc1ccc(-c2ccccc2SNc2noc(C)c2C)c(COCC)c1.

What is the InChIKey of N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?

The InChIKey is NFDZTYKSJXKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O2S/c1-5-9-33-39-35-30(14-15-32(38-35)37-27-16-18-36-19-17-27)42(33)21-25-12-13-28(26(20-25)22-43-6-2)29-10-7-8-11-31(29)45-41-34-23(3)24(4)44-40-34/h7-8,10-15,20,27,36H,5-6,9,16-19,21-22H2,1-4H3,(H,37,38)(H,40,41).

What are the key properties of N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?

N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine has a molecular weight of 625.84 g/mol, XLogP of 7.52, 13 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine is sourced from PubChem (CID 170592018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).