(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide

C29H30ClN5O3S — CID 69381331

About (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide

(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide (PubChem CID 69381331) has the molecular formula C29H30ClN5O3S and a molecular weight of 564.11 g/mol. Its IUPAC name is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide
• PubChem CID: 69381331
• Molecular Formula: C29H30ClN5O3S
• Molecular Weight: 564.11 g/mol
• Exact Mass: 563.18
• IUPAC Name: (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide
• SMILES: O=C(C=Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Sc2ccncc2)CC1
• InChI: InChI=1S/C29H30ClN5O3S/c30-22-7-4-21(5-8-22)6-9-27(36)34-26(19-23-3-1-2-14-32-23)29(38)33-20-28(37)35-17-12-25(13-18-35)39-24-10-15-31-16-11-24/h1-11,14-16,25-26H,12-13,17-20H2,(H,33,38)(H,34,36)/t26-/m0/s1
• InChIKey: ZVHQVHFGSOLUMN-SANMLTNESA-N
• XLogP: 3.77
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.11
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide?

The IUPAC name of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide (CID 69381331) is (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide.

What is the SMILES notation for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide?

The canonical SMILES for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide is O=C(C=Cc1ccc(Cl)cc1)N[C@@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC(Sc2ccncc2)CC1.

What is the InChIKey of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide?

The InChIKey is ZVHQVHFGSOLUMN-SANMLTNESA-N. The full InChI is InChI=1S/C29H30ClN5O3S/c30-22-7-4-21(5-8-22)6-9-27(36)34-26(19-23-3-1-2-14-32-23)29(38)33-20-28(37)35-17-12-25(13-18-35)39-24-10-15-31-16-11-24/h1-11,14-16,25-26H,12-13,17-20H2,(H,33,38)(H,34,36)/t26-/m0/s1.

What are the key properties of (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide?

(2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide has a molecular weight of 564.11 g/mol, XLogP of 3.77, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-(4-chlorophenyl)prop-2-enoylamino]-N-[2-oxo-2-(4-pyridin-4-ylsulfanylpiperidin-1-yl)ethyl]-3-pyridin-2-ylpropanamide is sourced from PubChem (CID 69381331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).