N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

C18H16Cl2N4O2S3 — CID 24584814

About N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide

N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (PubChem CID 24584814) has the molecular formula C18H16Cl2N4O2S3 and a molecular weight of 487.46 g/mol. Its IUPAC name is N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

Molecular Properties

• Compound Name: N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• PubChem CID: 24584814
• Molecular Formula: C18H16Cl2N4O2S3
• Molecular Weight: 487.46 g/mol
• Exact Mass: 485.98
• IUPAC Name: N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
• SMILES: COc1ccc(CSc2nnc(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)s2)cc1
• InChI: InChI=1S/C18H16Cl2N4O2S3/c1-10(16(25)22-15-14(20)7-12(19)8-21-15)28-18-24-23-17(29-18)27-9-11-3-5-13(26-2)6-4-11/h3-8,10H,9H2,1-2H3,(H,21,22,25)
• InChIKey: WPZVENLVFBSJMI-UHFFFAOYSA-N
• XLogP: 5.66
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The IUPAC name of N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide (CID 24584814) is N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide.

What is the SMILES notation for N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The canonical SMILES for N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is COc1ccc(CSc2nnc(SC(C)C(=O)Nc3ncc(Cl)cc3Cl)s2)cc1.

What is the InChIKey of N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

The InChIKey is WPZVENLVFBSJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4O2S3/c1-10(16(25)22-15-14(20)7-12(19)8-21-15)28-18-24-23-17(29-18)27-9-11-3-5-13(26-2)6-4-11/h3-8,10H,9H2,1-2H3,(H,21,22,25).

What are the key properties of N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide?

N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide has a molecular weight of 487.46 g/mol, XLogP of 5.66, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(4-methoxyphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide is sourced from PubChem (CID 24584814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).