4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

C29H33BrN4O3S — CID 143028865

About 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide

4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (PubChem CID 143028865) has the molecular formula C29H33BrN4O3S and a molecular weight of 597.58 g/mol. Its IUPAC name is 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• PubChem CID: 143028865
• Molecular Formula: C29H33BrN4O3S
• Molecular Weight: 597.58 g/mol
• Exact Mass: 596.15
• IUPAC Name: 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide
• SMILES: CC/C=C(/Nc1ccc(Br)cc1)Sc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1C
• InChI: InChI=1S/C29H33BrN4O3S/c1-3-4-28(33-23-7-5-22(30)6-8-23)38-27-10-9-24(19-21(27)2)37-25-11-12-31-26(20-25)29(35)32-13-14-34-15-17-36-18-16-34/h4-12,19-20,33H,3,13-18H2,1-2H3,(H,32,35)/b28-4-
• InChIKey: OELFZOIMNSZEBX-LPLQJDQISA-N
• XLogP: 6.46
• TPSA: 75.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The IUPAC name of 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide (CID 143028865) is 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is CC/C=C(/Nc1ccc(Br)cc1)Sc1ccc(Oc2ccnc(C(=O)NCCN3CCOCC3)c2)cc1C.

What is the InChIKey of 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

The InChIKey is OELFZOIMNSZEBX-LPLQJDQISA-N. The full InChI is InChI=1S/C29H33BrN4O3S/c1-3-4-28(33-23-7-5-22(30)6-8-23)38-27-10-9-24(19-21(27)2)37-25-11-12-31-26(20-25)29(35)32-13-14-34-15-17-36-18-16-34/h4-12,19-20,33H,3,13-18H2,1-2H3,(H,32,35)/b28-4-.

What are the key properties of 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide?

4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide has a molecular weight of 597.58 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(Z)-1-(4-bromoanilino)but-1-enyl]sulfanyl-3-methylphenoxy]-N-(2-morpholin-4-ylethyl)pyridine-2-carboxamide is sourced from PubChem (CID 143028865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).