tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate

C26H31ClN6O5S — CID 72703131

IUPACtert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2c(=O)n(Cc3nc4cc(Cl)ccc4n3CCCS(C)(=O)=O)c3cnccc32)C1
InChIInChI=1S/C26H31ClN6O5S/c1-26(2,3)38-25(35)30-14-18(15-30)33-21-8-9-28-13-22(21)32(24(33)34)16-23-29-19-12-17(27)6-7-20(19)31(23)10-5-11-39(4,36)37/h6-9,12-13,18H,5,10-11,14-16H2,1-4H3
InChIKeyJCVUCBWTXALOKY-UHFFFAOYSA-N
MW575.09 g/mol
LogP3.48
Rot. Bonds7

About tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate

tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate (PubChem CID 72703131) has the molecular formula C26H31ClN6O5S and a molecular weight of 575.09 g/mol. Its IUPAC name is tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate
PubChem CID72703131
Molecular FormulaC26H31ClN6O5S
Molecular Weight575.09 g/mol
Exact Mass574.18
IUPAC Nametert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2c(=O)n(Cc3nc4cc(Cl)ccc4n3CCCS(C)(=O)=O)c3cnccc32)C1
InChIInChI=1S/C26H31ClN6O5S/c1-26(2,3)38-25(35)30-14-18(15-30)33-21-8-9-28-13-22(21)32(24(33)34)16-23-29-19-12-17(27)6-7-20(19)31(23)10-5-11-39(4,36)37/h6-9,12-13,18H,5,10-11,14-16H2,1-4H3
InChIKeyJCVUCBWTXALOKY-UHFFFAOYSA-N
XLogP3.48
TPSA121.32 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.09
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

1-Cyclobutyl-3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334786
1-Cyclopropyl-3-[[1-(3-ethylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334806
1-Cyclopropyl-3-[[1-(3-propan-2-ylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334809
1-Cyclopropyl-3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334812
3-[[1-(3-Methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-(2,2,2-trifluoroethyl)imidazo[4,5-c]pyridin-2-one
CID 18334844
3-[[5-Chloro-1-(3-methylsulfonylpropyl)imidazo[4,5-b]pyridin-2-yl]methyl]-1-cyclopropylimidazo[4,5-c]pyridin-2-one
CID 156010436
US10189838, Example 36-1
CID 86280026
US10189838, Example 35
CID 86292717
3-[[5-Fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-1-propan-2-ylimidazo[4,5-c]pyridin-2-one
CID 18334782
1-Cyclopropyl-3-[[5-fluoro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]imidazo[4,5-c]pyridin-2-one
CID 18334828
3-((5-chloro-1-(4-fluorobutyl)-1H-benzo[d]imidazol-2-yl)methyl)-1-(methylsulfonyl)-1H-imidazo[4,5-c]pyridin-2(3H)-one
CID 57379346
tert-butyl (3-{[5-chloro-1-(4-fluorobutyl)-1H-benzimidazol-2-yl]methyl}-2-oxo-2,3-dihydro-1H-imidazo[4,5-c]pyridin-1-yl)acetate
CID 67992693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate (CID 72703131) is tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2c(=O)n(Cc3nc4cc(Cl)ccc4n3CCCS(C)(=O)=O)c3cnccc32)C1.
What is the InChIKey of tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate?
The InChIKey is JCVUCBWTXALOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN6O5S/c1-26(2,3)38-25(35)30-14-18(15-30)33-21-8-9-28-13-22(21)32(24(33)34)16-23-29-19-12-17(27)6-7-20(19)31(23)10-5-11-39(4,36)37/h6-9,12-13,18H,5,10-11,14-16H2,1-4H3.
What are the key properties of tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate?
tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate has a molecular weight of 575.09 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-[[5-chloro-1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]azetidine-1-carboxylate is sourced from PubChem (CID 72703131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).