ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate

C33H38ClN5O4S — CID 126616161

IUPACethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(C3CN(C(=O)OC(C)(C)C)C3)nc3ccc(C(c4ccc(Cl)cc4)c4nccs4)cc32)CC1
InChIInChI=1S/C33H38ClN5O4S/c1-5-42-31(40)37-15-12-25(13-16-37)39-27-18-22(28(30-35-14-17-44-30)21-6-9-24(34)10-7-21)8-11-26(27)36-29(39)23-19-38(20-23)32(41)43-33(2,3)4/h6-11,14,17-18,23,25,28H,5,12-13,15-16,19-20H2,1-4H3
InChIKeyXMKSAWLYVDNXOI-UHFFFAOYSA-N
MW636.22 g/mol
LogP7.45
Rot. Bonds6

About ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate

ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 126616161) has the molecular formula C33H38ClN5O4S and a molecular weight of 636.22 g/mol. Its IUPAC name is ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID126616161
Molecular FormulaC33H38ClN5O4S
Molecular Weight636.22 g/mol
Exact Mass635.23
IUPAC Nameethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(n2c(C3CN(C(=O)OC(C)(C)C)C3)nc3ccc(C(c4ccc(Cl)cc4)c4nccs4)cc32)CC1
InChIInChI=1S/C33H38ClN5O4S/c1-5-42-31(40)37-15-12-25(13-16-37)39-27-18-22(28(30-35-14-17-44-30)21-6-9-24(34)10-7-21)8-11-26(27)36-29(39)23-19-38(20-23)32(41)43-33(2,3)4/h6-11,14,17-18,23,25,28H,5,12-13,15-16,19-20H2,1-4H3
InChIKeyXMKSAWLYVDNXOI-UHFFFAOYSA-N
XLogP7.45
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.22
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-(2-methylpropyl)benzimidazol-1-yl]piperidine-1-carboxylic acid
CID 126622715
2-[(4-chlorophenyl)-[2-ethyl-3-(1-methylsulfonylpiperidin-4-yl)benzimidazol-5-yl]methyl]-1,3-thiazole
CID 126629192
2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
CID 126616427
tert-butyl 4-(6-chloro-2-methylbenzimidazol-1-yl)piperidine-1-carboxylate
CID 176901245
2-[(4-chlorophenyl)-[3-[1-(4-chlorophenyl)ethyl]-2-cyclopropylbenzimidazol-5-yl]methyl]-1,3-thiazole
CID 126616625
2-[(4-chlorophenyl)-[2-propyl-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
CID 126641327
2-[(4-chlorophenyl)-[2-(2-methylpropyl)-3-[1-(trifluoromethylsulfinyl)piperidin-4-yl]benzimidazol-5-yl]methyl]-1,3-thiazole
CID 145265764
ethyl 3-[6-[(4-methylphenyl)-(1,3-thiazol-2-yl)methyl]benzimidazol-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 145265750
N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide
CID 126616457
2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol
CID 126616556
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride
CID 126616404
2-[[2-(azetidin-3-yl)-3-[2-(3-chlorophenyl)ethyl]benzimidazol-5-yl]-(4-chlorophenyl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 126616199

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate (CID 126616161) is ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(n2c(C3CN(C(=O)OC(C)(C)C)C3)nc3ccc(C(c4ccc(Cl)cc4)c4nccs4)cc32)CC1.
What is the InChIKey of ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is XMKSAWLYVDNXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5O4S/c1-5-42-31(40)37-15-12-25(13-16-37)39-27-18-22(28(30-35-14-17-44-30)21-6-9-24(34)10-7-21)8-11-26(27)36-29(39)23-19-38(20-23)32(41)43-33(2,3)4/h6-11,14,17-18,23,25,28H,5,12-13,15-16,19-20H2,1-4H3.
What are the key properties of ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate?
ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 636.22 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(4-chlorophenyl)-(1,3-thiazol-2-yl)methyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126616161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).