[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone

C42H36F6N10O4S2 — CID 90229152

IUPAC[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)N3CCCC3)ccc21.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/2C21H18F3N5O2S/c2*1-28-16-7-4-12(18(30)29-8-2-3-9-29)10-15(16)25-19(28)27-20-26-14-6-5-13(11-17(14)32-20)31-21(22,23)24/h2*4-7,10-11H,2-3,8-9H2,1H3,(H,25,26,27)
InChIKeyNTDRYNHJLZPONN-UHFFFAOYSA-N
MW922.94 g/mol
LogP10.12
Rot. Bonds8

About [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone

[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 90229152) has the molecular formula C42H36F6N10O4S2 and a molecular weight of 922.94 g/mol. Its IUPAC name is [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID90229152
Molecular FormulaC42H36F6N10O4S2
Molecular Weight922.94 g/mol
Exact Mass922.23
IUPAC Name[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)N3CCCC3)ccc21.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)N3CCCC3)ccc21
InChIInChI=1S/2C21H18F3N5O2S/c2*1-28-16-7-4-12(18(30)29-8-2-3-9-29)10-15(16)25-19(28)27-20-26-14-6-5-13(11-17(14)32-20)31-21(22,23)24/h2*4-7,10-11H,2-3,8-9H2,1H3,(H,25,26,27)
InChIKeyNTDRYNHJLZPONN-UHFFFAOYSA-N
XLogP10.12
TPSA144.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500922.94
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone (CID 90229152) is [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone is Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)N3CCCC3)ccc21.Cn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(C(=O)N3CCCC3)ccc21.
What is the InChIKey of [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NTDRYNHJLZPONN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H18F3N5O2S/c2*1-28-16-7-4-12(18(30)29-8-2-3-9-29)10-15(16)25-19(28)27-20-26-14-6-5-13(11-17(14)32-20)31-21(22,23)24/h2*4-7,10-11H,2-3,8-9H2,1H3,(H,25,26,27).
What are the key properties of [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone?
[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 922.94 g/mol, XLogP of 10.12, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 90229152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).