4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C21H20ClN5O3S — CID 176892198

About 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 176892198) has the molecular formula C21H20ClN5O3S and a molecular weight of 457.94 g/mol. Its IUPAC name is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• PubChem CID: 176892198
• Molecular Formula: C21H20ClN5O3S
• Molecular Weight: 457.94 g/mol
• Exact Mass: 457.10
• IUPAC Name: 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
• SMILES: COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(C(=O)C2CCCC2)s1
• InChI: InChI=1S/C21H20ClN5O3S/c1-11-7-13(14-8-17(22)24-10-16(14)30-2)15(9-23-11)19(29)25-21-27-26-20(31-21)18(28)12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,25,27,29)
• InChIKey: KBCPAXVPOHINNF-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 106.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.94
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The IUPAC name of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 176892198) is 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

What is the SMILES notation for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The canonical SMILES for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cnc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(C(=O)C2CCCC2)s1.

What is the InChIKey of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

The InChIKey is KBCPAXVPOHINNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S/c1-11-7-13(14-8-17(22)24-10-16(14)30-2)15(9-23-11)19(29)25-21-27-26-20(31-21)18(28)12-5-3-4-6-12/h7-10,12H,3-6H2,1-2H3,(H,25,27,29).

What are the key properties of 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?

4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 457.94 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chloro-5-methoxy-4-pyridinyl)-N-[5-(cyclopentanecarbonyl)-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 176892198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).