2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate

C43H68N8O6S2 — CID 160684475

IUPAC2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)ccc21.CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CNC3)ccc21
InChIInChI=1S/C24H38N4O4S.C19H30N4O2S/c1-23(2,3)14-21-25-19-13-17(9-10-20(19)28(21)12-11-26(7)8)33(30,31)18-15-27(16-18)22(29)32-24(4,5)6;1-19(2,3)11-18-21-16-10-14(26(24,25)15-12-20-13-15)6-7-17(16)23(18)9-8-22(4)5/h9-10,13,18H,11-12,14-16H2,1-8H3;6-7,10,15,20H,8-9,11-13H2,1-5H3
InChIKeyROOQBURPCVCACO-UHFFFAOYSA-N
MW857.20 g/mol
LogP5.51
Rot. Bonds12

About 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate

2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate (PubChem CID 160684475) has the molecular formula C43H68N8O6S2 and a molecular weight of 857.20 g/mol. Its IUPAC name is 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate.

Molecular Properties

Compound Name2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate
PubChem CID160684475
Molecular FormulaC43H68N8O6S2
Molecular Weight857.20 g/mol
Exact Mass856.47
IUPAC Name2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)ccc21.CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CNC3)ccc21
InChIInChI=1S/C24H38N4O4S.C19H30N4O2S/c1-23(2,3)14-21-25-19-13-17(9-10-20(19)28(21)12-11-26(7)8)33(30,31)18-15-27(16-18)22(29)32-24(4,5)6;1-19(2,3)11-18-21-16-10-14(26(24,25)15-12-20-13-15)6-7-17(16)23(18)9-8-22(4)5/h9-10,13,18H,11-12,14-16H2,1-8H3;6-7,10,15,20H,8-9,11-13H2,1-5H3
InChIKeyROOQBURPCVCACO-UHFFFAOYSA-N
XLogP5.51
TPSA151.97 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.20
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-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

tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
CID 58513588
3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid
CID 91434195
tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
CID 58513593
(3S)-3-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxamide
CID 46852208
4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 91192883
tert-butyl 3-(4-fluorophenyl)sulfonylpyrrolidine-1-carboxylate
CID 72660054
tert-butyl 3-[(6-cyano-3-pyridinyl)sulfonyl]azetidine-1-carboxylate
CID 155230392
(E)-3-[1-[2-[bis(3,3-dimethylbutyl)amino]ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]-N-hydroxyprop-2-enamide
CID 57429930
tert-butyl 3-(4,6-dimethylpyrimidin-2-yl)sulfonylpyrrolidine-1-carboxylate
CID 71634303
tert-butyl (3S)-3-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97171142
(3aS,6aR)-5-(4-methylphenyl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;tert-butyl (3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate;methane
CID 163750579
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67265131

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate?
The IUPAC name of 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate (CID 160684475) is 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate.
What is the SMILES notation for 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate?
The canonical SMILES for 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate is CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CN(C(=O)OC(C)(C)C)C3)ccc21.CN(C)CCn1c(CC(C)(C)C)nc2cc(S(=O)(=O)C3CNC3)ccc21.
What is the InChIKey of 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate?
The InChIKey is ROOQBURPCVCACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O4S.C19H30N4O2S/c1-23(2,3)14-21-25-19-13-17(9-10-20(19)28(21)12-11-26(7)8)33(30,31)18-15-27(16-18)22(29)32-24(4,5)6;1-19(2,3)11-18-21-16-10-14(26(24,25)15-12-20-13-15)6-7-17(16)23(18)9-8-22(4)5/h9-10,13,18H,11-12,14-16H2,1-8H3;6-7,10,15,20H,8-9,11-13H2,1-5H3.
What are the key properties of 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate?
2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate has a molecular weight of 857.20 g/mol, XLogP of 5.51, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azetidin-3-ylsulfonyl)-2-(2,2-dimethylpropyl)benzimidazol-1-yl]-N,N-dimethylethanamine;tert-butyl 3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylate is sourced from PubChem (CID 160684475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).