4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide

C31H37N5O4S — CID 118931274

About 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide

4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide (PubChem CID 118931274) has the molecular formula C31H37N5O4S and a molecular weight of 575.74 g/mol. Its IUPAC name is 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide.

Molecular Properties

• Compound Name: 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide
• PubChem CID: 118931274
• Molecular Formula: C31H37N5O4S
• Molecular Weight: 575.74 g/mol
• Exact Mass: 575.26
• IUPAC Name: 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide
• SMILES: Cn1c(C(=O)N(N)c2cccc(CN3CCOCC3)c2COc2ccc(OC3CCNCC3)cc2)cc2sccc21
• InChI: InChI=1S/C31H37N5O4S/c1-34-28-11-18-41-30(28)19-29(34)31(37)36(32)27-4-2-3-22(20-35-14-16-38-17-15-35)26(27)21-39-23-5-7-24(8-6-23)40-25-9-12-33-13-10-25/h2-8,11,18-19,25,33H,9-10,12-17,20-21,32H2,1H3
• InChIKey: POGLBFWMCSRTSV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.74
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide?

The IUPAC name of 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide (CID 118931274) is 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide.

What is the SMILES notation for 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide?

The canonical SMILES for 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide is Cn1c(C(=O)N(N)c2cccc(CN3CCOCC3)c2COc2ccc(OC3CCNCC3)cc2)cc2sccc21.

What is the InChIKey of 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide?

The InChIKey is POGLBFWMCSRTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O4S/c1-34-28-11-18-41-30(28)19-29(34)31(37)36(32)27-4-2-3-22(20-35-14-16-38-17-15-35)26(27)21-39-23-5-7-24(8-6-23)40-25-9-12-33-13-10-25/h2-8,11,18-19,25,33H,9-10,12-17,20-21,32H2,1H3.

What are the key properties of 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide?

4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide has a molecular weight of 575.74 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[3-(morpholin-4-ylmethyl)-2-[(4-piperidin-4-yloxyphenoxy)methyl]phenyl]thieno[3,2-b]pyrrole-5-carbohydrazide is sourced from PubChem (CID 118931274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).