(2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

C18H18Cl2N4O3S — CID 162698143

About (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide

(2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (PubChem CID 162698143) has the molecular formula C18H18Cl2N4O3S and a molecular weight of 441.34 g/mol. Its IUPAC name is (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 162698143
• Molecular Formula: C18H18Cl2N4O3S
• Molecular Weight: 441.34 g/mol
• Exact Mass: 440.05
• IUPAC Name: (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C(=O)N2CC(Oc3c(Cl)cncc3Cl)C2)s1)[C@@H]1CCCN1
• InChI: InChI=1S/C18H18Cl2N4O3S/c19-11-6-21-7-12(20)16(11)27-10-8-24(9-10)18(26)14-3-4-15(28-14)23-17(25)13-2-1-5-22-13/h3-4,6-7,10,13,22H,1-2,5,8-9H2,(H,23,25)/t13-/m0/s1
• InChIKey: RWZVXLDPHFCTPZ-ZDUSSCGKSA-N
• XLogP: 3.04
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.34
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide (CID 162698143) is (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C(=O)N2CC(Oc3c(Cl)cncc3Cl)C2)s1)[C@@H]1CCCN1.

What is the InChIKey of (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is RWZVXLDPHFCTPZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H18Cl2N4O3S/c19-11-6-21-7-12(20)16(11)27-10-8-24(9-10)18(26)14-3-4-15(28-14)23-17(25)13-2-1-5-22-13/h3-4,6-7,10,13,22H,1-2,5,8-9H2,(H,23,25)/t13-/m0/s1.

What are the key properties of (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide?

(2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 441.34 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[5-[3-[(3,5-dichloro-4-pyridinyl)oxy]azetidine-1-carbonyl]thiophen-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162698143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).