N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide

C29H34N6O5S — CID 123180309

About N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide

N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide (PubChem CID 123180309) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide
• PubChem CID: 123180309
• Molecular Formula: C29H34N6O5S
• Molecular Weight: 578.70 g/mol
• Exact Mass: 578.23
• IUPAC Name: N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide
• SMILES: Nc1cscc1NC(=O)c1ccc(CN(CCN2CCOCC2)C(=O)N=C2COC=C(CC3=CC=CCC3)O2)cn1
• InChI: InChI=1S/C29H34N6O5S/c30-24-19-41-20-26(24)32-28(36)25-7-6-22(15-31-25)16-35(9-8-34-10-12-38-13-11-34)29(37)33-27-18-39-17-23(40-27)14-21-4-2-1-3-5-21/h1-2,4,6-7,15,17,19-20H,3,5,8-14,16,18,30H2,(H,32,36)
• InChIKey: GQFRWAMAVAOKIF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 131.61 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	578.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide?

The IUPAC name of N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide (CID 123180309) is N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide.

What is the SMILES notation for N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide?

The canonical SMILES for N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide is Nc1cscc1NC(=O)c1ccc(CN(CCN2CCOCC2)C(=O)N=C2COC=C(CC3=CC=CCC3)O2)cn1.

What is the InChIKey of N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide?

The InChIKey is GQFRWAMAVAOKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c30-24-19-41-20-26(24)32-28(36)25-7-6-22(15-31-25)16-35(9-8-34-10-12-38-13-11-34)29(37)33-27-18-39-17-23(40-27)14-21-4-2-1-3-5-21/h1-2,4,6-7,15,17,19-20H,3,5,8-14,16,18,30H2,(H,32,36).

What are the key properties of N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide?

N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-aminothiophen-3-yl)-5-[[[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-ylidene]carbamoyl-(2-morpholin-4-ylethyl)amino]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 123180309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).