5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one

C22H21ClF2N6O2S — CID 164725846

About 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one

5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 164725846) has the molecular formula C22H21ClF2N6O2S and a molecular weight of 506.97 g/mol. Its IUPAC name is 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 164725846
• Molecular Formula: C22H21ClF2N6O2S
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.11
• IUPAC Name: 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one
• SMILES: C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccc5[nH]c(=O)[nH]c5c4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12
• InChI: InChI=1S/C22H21ClF2N6O2S/c1-11-6-21(19-13(5-18(23)34-19)22(24,25)10-33-21)7-16(26-11)17-9-31(30-29-17)8-12-2-3-14-15(4-12)28-20(32)27-14/h2-5,9,11,16,26H,6-8,10H2,1H3,(H2,27,28,32)/t11-,16-,21-/m0/s1
• InChIKey: HXCZBTWJFUKSTP-VQDICGIKSA-N
• XLogP: 4.04
• TPSA: 100.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one (CID 164725846) is 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one is C[C@H]1C[C@@]2(C[C@@H](c3cn(Cc4ccc5[nH]c(=O)[nH]c5c4)nn3)N1)OCC(F)(F)c1cc(Cl)sc12.

What is the InChIKey of 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one?

The InChIKey is HXCZBTWJFUKSTP-VQDICGIKSA-N. The full InChI is InChI=1S/C22H21ClF2N6O2S/c1-11-6-21(19-13(5-18(23)34-19)22(24,25)10-33-21)7-16(26-11)17-9-31(30-29-17)8-12-2-3-14-15(4-12)28-20(32)27-14/h2-5,9,11,16,26H,6-8,10H2,1H3,(H2,27,28,32)/t11-,16-,21-/m0/s1.

What are the key properties of 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one?

5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 506.97 g/mol, XLogP of 4.04, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[(2'S,6'S,7S)-2-chloro-4,4-difluoro-6'-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-2'-yl]triazol-1-yl]methyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 164725846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).