tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate

C20H26F2N4O3S — CID 55985659

IUPACtert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)Cn2c(SC(F)F)nc3ccccc32)CC1
InChIInChI=1S/C20H26F2N4O3S/c1-20(2,3)29-19(28)25-10-8-13(9-11-25)23-16(27)12-26-15-7-5-4-6-14(15)24-18(26)30-17(21)22/h4-7,13,17H,8-12H2,1-3H3,(H,23,27)
InChIKeyPICVEFDQDUKORS-UHFFFAOYSA-N
MW440.52 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate (PubChem CID 55985659) has the molecular formula C20H26F2N4O3S and a molecular weight of 440.52 g/mol. Its IUPAC name is tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate
PubChem CID55985659
Molecular FormulaC20H26F2N4O3S
Molecular Weight440.52 g/mol
Exact Mass440.17
IUPAC Nametert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)Cn2c(SC(F)F)nc3ccccc32)CC1
InChIInChI=1S/C20H26F2N4O3S/c1-20(2,3)29-19(28)25-10-8-13(9-11-25)23-16(27)12-26-15-7-5-4-6-14(15)24-18(26)30-17(21)22/h4-7,13,17H,8-12H2,1-3H3,(H,23,27)
InChIKeyPICVEFDQDUKORS-UHFFFAOYSA-N
XLogP3.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.52
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[1-(3-methylbut-2-enyl)piperidin-4-yl]acetamide
CID 56569606
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(1,2,3,4-tetrahydronaphthalen-2-yl)acetamide
CID 55406074
1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-3-methylurea
CID 86835783
N-cyclopropyl-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3229854
N-cyclopropyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755737
N-cyclopentyl-2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3224649
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylphenyl)acetamide
CID 30764002
2-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]-N-ethylacetamide
CID 86908094
N-[4-[1-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55599628
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-(6-methyl-2-pyridinyl)acetamide
CID 75479114
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43012589
N-[4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]phenyl]-3-methylbutanamide
CID 46543245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate (CID 55985659) is tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)Cn2c(SC(F)F)nc3ccccc32)CC1.
What is the InChIKey of tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate?
The InChIKey is PICVEFDQDUKORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N4O3S/c1-20(2,3)29-19(28)25-10-8-13(9-11-25)23-16(27)12-26-15-7-5-4-6-14(15)24-18(26)30-17(21)22/h4-7,13,17H,8-12H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate has a molecular weight of 440.52 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55985659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).