3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

C27H33Cl2N3O2S — CID 69450712

About 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one

3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 69450712) has the molecular formula C27H33Cl2N3O2S and a molecular weight of 534.55 g/mol. Its IUPAC name is 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
• PubChem CID: 69450712
• Molecular Formula: C27H33Cl2N3O2S
• Molecular Weight: 534.55 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one
• SMILES: CCCN1CCC(Nc2cccc(Sc3ccc(C=CC(=O)N4CCOCC4)c(Cl)c3Cl)c2)CC1
• InChI: InChI=1S/C27H33Cl2N3O2S/c1-2-12-31-13-10-21(11-14-31)30-22-4-3-5-23(19-22)35-24-8-6-20(26(28)27(24)29)7-9-25(33)32-15-17-34-18-16-32/h3-9,19,21,30H,2,10-18H2,1H3
• InChIKey: NCFKZCWUKQYCIF-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.55
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?

The IUPAC name of 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 69450712) is 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one.

What is the SMILES notation for 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?

The canonical SMILES for 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is CCCN1CCC(Nc2cccc(Sc3ccc(C=CC(=O)N4CCOCC4)c(Cl)c3Cl)c2)CC1.

What is the InChIKey of 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?

The InChIKey is NCFKZCWUKQYCIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33Cl2N3O2S/c1-2-12-31-13-10-21(11-14-31)30-22-4-3-5-23(19-22)35-24-8-6-20(26(28)27(24)29)7-9-25(33)32-15-17-34-18-16-32/h3-9,19,21,30H,2,10-18H2,1H3.

What are the key properties of 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one?

3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 534.55 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-dichloro-4-[3-[(1-propylpiperidin-4-yl)amino]phenyl]sulfanylphenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 69450712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).