2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide

C21H17ClFN5O2S3 — CID 3341493

About 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide

2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 3341493) has the molecular formula C21H17ClFN5O2S3 and a molecular weight of 522.05 g/mol. Its IUPAC name is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
• PubChem CID: 3341493
• Molecular Formula: C21H17ClFN5O2S3
• Molecular Weight: 522.05 g/mol
• Exact Mass: 521.02
• IUPAC Name: 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
• SMILES: C#CCSc1nnc(NC(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)s1
• InChI: InChI=1S/C21H17ClFN5O2S3/c1-2-10-31-21-27-26-20(33-21)25-17(29)15-11-32-18(24-15)12-6-8-28(9-7-12)19(30)16-13(22)4-3-5-14(16)23/h1,3-5,11-12H,6-10H2,(H,25,26,29)
• InChIKey: MXXKDSQVMPLOIP-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 88.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.05
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 3341493) is 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide is C#CCSc1nnc(NC(=O)c2csc(C3CCN(C(=O)c4c(F)cccc4Cl)CC3)n2)s1.

What is the InChIKey of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide?

The InChIKey is MXXKDSQVMPLOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2S3/c1-2-10-31-21-27-26-20(33-21)25-17(29)15-11-32-18(24-15)12-6-8-28(9-7-12)19(30)16-13(22)4-3-5-14(16)23/h1,3-5,11-12H,6-10H2,(H,25,26,29).

What are the key properties of 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide?

2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 522.05 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(2-chloro-6-fluorobenzoyl)piperidin-4-yl]-N-(5-prop-2-ynylsulfanyl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3341493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).