tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C21H25BrClN3O2S — CID 155674984

IUPACtert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCn1c(C2(Sc3cccc(Br)c3Cl)CC2)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H25BrClN3O2S/c1-20(2,3)28-19(27)26-11-8-15-14(12-26)24-18(25(15)4)21(9-10-21)29-16-7-5-6-13(22)17(16)23/h5-7H,8-12H2,1-4H3
InChIKeyKADOZOLHSYMNLI-UHFFFAOYSA-N
MW498.87 g/mol
LogP5.91
Rot. Bonds3

About tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 155674984) has the molecular formula C21H25BrClN3O2S and a molecular weight of 498.87 g/mol. Its IUPAC name is tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID155674984
Molecular FormulaC21H25BrClN3O2S
Molecular Weight498.87 g/mol
Exact Mass497.05
IUPAC Nametert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCn1c(C2(Sc3cccc(Br)c3Cl)CC2)nc2c1CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H25BrClN3O2S/c1-20(2,3)28-19(27)26-11-8-15-14(12-26)24-18(25(15)4)21(9-10-21)29-16-7-5-6-13(22)17(16)23/h5-7H,8-12H2,1-4H3
InChIKeyKADOZOLHSYMNLI-UHFFFAOYSA-N
XLogP5.91
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.87
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3-bromo-2-chlorophenyl)carbamoyl]-3-methyl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxylate
CID 135147886
tert-butyl 2-[2-[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 158191258
tert-butyl 2-[[2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 140881929
(3-bromo-2-chlorophenyl)-(1-methyl-2-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone
CID 119043431
tert-butyl 2-(3-bromo-2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 135148253
tert-butyl 2-[4-[2-chloro-3-(5-formyl-6-methoxy-2-pyridinyl)phenyl]-2,3-dihydroindole-1-carbonyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 171482915
tert-butyl 2-[[3-[2-chloro-3-[[5-[(4-methoxycarbonyl-1-bicyclo[2.2.1]heptanyl)methyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]phenyl]-2-methylphenyl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 170657775
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 2-[[6-chloro-5-(2-chlorophenyl)-1-[[1-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-2-carbonyl]amino]cyclohexa-2,4-dien-1-yl]carbamoyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 170657732
tert-butyl 4-chloro-2-phenyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169130090
tert-butyl 2-[(3-bromo-2-methylphenyl)carbamoyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 139573584
tert-butyl 2-[2-[2-chloro-3-[2-methyl-3-[(1-methyl-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-2-carbonyl)amino]phenyl]phenyl]acetyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 160782425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 155674984) is tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is Cn1c(C2(Sc3cccc(Br)c3Cl)CC2)nc2c1CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is KADOZOLHSYMNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O2S/c1-20(2,3)28-19(27)26-11-8-15-14(12-26)24-18(25(15)4)21(9-10-21)29-16-7-5-6-13(22)17(16)23/h5-7H,8-12H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 498.87 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3-bromo-2-chlorophenyl)sulfanylcyclopropyl]-1-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 155674984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).