N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

C24H22BrFN6O2S — CID 90839351

About N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 90839351) has the molecular formula C24H22BrFN6O2S and a molecular weight of 557.45 g/mol. Its IUPAC name is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
• PubChem CID: 90839351
• Molecular Formula: C24H22BrFN6O2S
• Molecular Weight: 557.45 g/mol
• Exact Mass: 556.07
• IUPAC Name: N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide
• SMILES: O=C(Nc1n[nH]c(C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)c1Br)c1ccccc1F
• InChI: InChI=1S/C24H22BrFN6O2S/c25-19-20(30-31-21(19)29-22(33)15-5-1-2-6-16(15)26)23(34)27-13-14-9-11-32(12-10-14)24-28-17-7-3-4-8-18(17)35-24/h1-8,14H,9-13H2,(H,27,34)(H2,29,30,31,33)
• InChIKey: BVKVGSJBJJPATG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 103.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.45
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?

The IUPAC name of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide (CID 90839351) is N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?

The canonical SMILES for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is O=C(Nc1n[nH]c(C(=O)NCC2CCN(c3nc4ccccc4s3)CC2)c1Br)c1ccccc1F.

What is the InChIKey of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?

The InChIKey is BVKVGSJBJJPATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN6O2S/c25-19-20(30-31-21(19)29-22(33)15-5-1-2-6-16(15)26)23(34)27-13-14-9-11-32(12-10-14)24-28-17-7-3-4-8-18(17)35-24/h1-8,14H,9-13H2,(H,27,34)(H2,29,30,31,33).

What are the key properties of N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide?

N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 557.45 g/mol, XLogP of 4.82, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(1,3-benzothiazol-2-yl)piperidin-4-yl]methyl]-4-bromo-3-[(2-fluorobenzoyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 90839351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).