tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate

C31H34ClN3O5S — CID 59821051

IUPACtert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C31H34ClN3O5S/c1-19(22-8-6-7-9-23(22)32)39-26-17-27(41-28(26)29(36)38-5)35-18-33-24-11-10-21(16-25(24)35)20-12-14-34(15-13-20)30(37)40-31(2,3)4/h6-11,16-20H,12-15H2,1-5H3/t19-/m1/s1
InChIKeyIVBWGROYADGLQG-LJQANCHMSA-N
MW596.15 g/mol
LogP7.78
Rot. Bonds6

About tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate (PubChem CID 59821051) has the molecular formula C31H34ClN3O5S and a molecular weight of 596.15 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate
PubChem CID59821051
Molecular FormulaC31H34ClN3O5S
Molecular Weight596.15 g/mol
Exact Mass595.19
IUPAC Nametert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate
SMILESCOC(=O)c1sc(-n2cnc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)cc1O[C@H](C)c1ccccc1Cl
InChIInChI=1S/C31H34ClN3O5S/c1-19(22-8-6-7-9-23(22)32)39-26-17-27(41-28(26)29(36)38-5)35-18-33-24-11-10-21(16-25(24)35)20-12-14-34(15-13-20)30(37)40-31(2,3)4/h6-11,16-20H,12-15H2,1-5H3/t19-/m1/s1
InChIKeyIVBWGROYADGLQG-LJQANCHMSA-N
XLogP7.78
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.15
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 4-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]-difluoromethyl]piperidine-1-carboxylate
CID 59821065
2-methylpropyl 4-[1-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]ethenyl]piperidine-1-carboxylate
CID 69274479
3-[1-(2-chlorophenyl)ethoxy]-5-[6-[1-(2-methylsulfanylethyl)piperidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
CID 143910885
(2R)-2-tert-butyl-2-[[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]oxymethyl]morpholine-4-carboxylic acid
CID 69120940
tert-butyl 4-[2-chloro-3-[(1R)-1-[2-methoxycarbonyl-5-[5-(6-methyl-3-pyridinyl)benzimidazol-1-yl]thiophen-3-yl]oxyethyl]phenoxy]piperidine-1-carboxylate
CID 68567396
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-[6-[difluoro-[1-[hydroxy(2-methylbut-3-en-2-yloxy)methyl]piperidin-4-yl]methyl]benzimidazol-1-yl]thiophene-2-carboxylate
CID 143424710
methyl 3-[1-(2-chlorophenyl)ethoxy]-5-(5-phenylbenzimidazol-1-yl)thiophene-2-carboxylate
CID 69094517
methyl 5-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]imidazo[4,5-c]pyridin-1-yl]-3-[(1R)-1-(2-chlorophenyl)ethoxy]thiophene-2-carboxylate
CID 68766276
tert-butyl 4-[3-(4-methoxy-5-methoxycarbonylthiophen-2-yl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 51354865
methyl 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]thiophene-2-carboxylate
CID 59821142
tert-butyl 2-[[2-chloro-3-[(1R)-1-[5-(5-chlorobenzimidazol-1-yl)-2-methoxycarbonylthiophen-3-yl]oxyethyl]phenoxy]methyl]morpholine-4-carboxylate
CID 68569507
methyl 5-(6-chlorobenzimidazol-1-yl)-3-[(1R)-1-(2-chloro-3-hydroxyphenyl)ethoxy]thiophene-2-carboxylate
CID 68569985

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate (CID 59821051) is tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate is COC(=O)c1sc(-n2cnc3ccc(C4CCN(C(=O)OC(C)(C)C)CC4)cc32)cc1O[C@H](C)c1ccccc1Cl.
What is the InChIKey of tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is IVBWGROYADGLQG-LJQANCHMSA-N. The full InChI is InChI=1S/C31H34ClN3O5S/c1-19(22-8-6-7-9-23(22)32)39-26-17-27(41-28(26)29(36)38-5)35-18-33-24-11-10-21(16-25(24)35)20-12-14-34(15-13-20)30(37)40-31(2,3)4/h6-11,16-20H,12-15H2,1-5H3/t19-/m1/s1.
What are the key properties of tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 596.15 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[(1R)-1-(2-chlorophenyl)ethoxy]-5-methoxycarbonylthiophen-2-yl]benzimidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 59821051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).