N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide

C26H23FN4O2S2 — CID 2576373

About N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide

N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 2576373) has the molecular formula C26H23FN4O2S2 and a molecular weight of 506.63 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 2576373
• Molecular Formula: C26H23FN4O2S2
• Molecular Weight: 506.63 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide
• SMILES: Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)cc12
• InChI: InChI=1S/C26H23FN4O2S2/c1-16-20-13-23(34-25(20)31(29-16)14-17-8-10-18(27)11-9-17)24(32)30(15-19-5-4-12-33-19)26-28-21-6-2-3-7-22(21)35-26/h2-3,6-11,13,19H,4-5,12,14-15H2,1H3/t19-/m0/s1
• InChIKey: JZTVBALGEPHKPF-IBGZPJMESA-N
• XLogP: 6.03
• TPSA: 60.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.63
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 2576373) is N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(F)cc2)c2sc(C(=O)N(C[C@@H]3CCCO3)c3nc4ccccc4s3)cc12.

What is the InChIKey of N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is JZTVBALGEPHKPF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H23FN4O2S2/c1-16-20-13-23(34-25(20)31(29-16)14-17-8-10-18(27)11-9-17)24(32)30(15-19-5-4-12-33-19)26-28-21-6-2-3-7-22(21)35-26/h2-3,6-11,13,19H,4-5,12,14-15H2,1H3/t19-/m0/s1.

What are the key properties of N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide?

N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 506.63 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzothiazol-2-yl)-1-[(4-fluorophenyl)methyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 2576373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).