2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole

C27H21ClN10S2 — CID 160841321

About 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole

2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole (PubChem CID 160841321) has the molecular formula C27H21ClN10S2 and a molecular weight of 585.12 g/mol. Its IUPAC name is 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole
• PubChem CID: 160841321
• Molecular Formula: C27H21ClN10S2
• Molecular Weight: 585.12 g/mol
• Exact Mass: 584.11
• IUPAC Name: 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole
• SMILES: Cc1nnc(Sc2ccc3ncc(-c4cnn(C)c4)cc3n2)s1.Cn1cc(-c2cnc3ccc(Cl)nc3c2)cn1
• InChI: InChI=1S/C15H12N6S2.C12H9ClN4/c1-9-19-20-15(22-9)23-14-4-3-12-13(18-14)5-10(6-16-12)11-7-17-21(2)8-11;1-17-7-9(6-15-17)8-4-11-10(14-5-8)2-3-12(13)16-11/h3-8H,1-2H3;2-7H,1H3
• InChIKey: SIBLLYQLCFYBHN-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 112.98 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	585.12
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole?

The IUPAC name of 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole (CID 160841321) is 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole.

What is the SMILES notation for 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole?

The canonical SMILES for 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole is Cc1nnc(Sc2ccc3ncc(-c4cnn(C)c4)cc3n2)s1.Cn1cc(-c2cnc3ccc(Cl)nc3c2)cn1.

What is the InChIKey of 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole?

The InChIKey is SIBLLYQLCFYBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N6S2.C12H9ClN4/c1-9-19-20-15(22-9)23-14-4-3-12-13(18-14)5-10(6-16-12)11-7-17-21(2)8-11;1-17-7-9(6-15-17)8-4-11-10(14-5-8)2-3-12(13)16-11/h3-8H,1-2H3;2-7H,1H3.

What are the key properties of 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole?

2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole has a molecular weight of 585.12 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-7-(1-methylpyrazol-4-yl)-1,5-naphthyridine;2-methyl-5-[[7-(1-methylpyrazol-4-yl)-1,5-naphthyridin-2-yl]sulfanyl]-1,3,4-thiadiazole is sourced from PubChem (CID 160841321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).