tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate

C27H44N4O2S — CID 58513593

IUPACtert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(SCC3CCN(C(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C27H44N4O2S/c1-26(2,3)18-24-28-22-17-21(9-10-23(22)31(24)16-15-29(7)8)34-19-20-11-13-30(14-12-20)25(32)33-27(4,5)6/h9-10,17,20H,11-16,18-19H2,1-8H3
InChIKeyKFLQBCXRCDCKGJ-UHFFFAOYSA-N
MW488.74 g/mol
LogP5.93
Rot. Bonds7

About tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate

tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate (PubChem CID 58513593) has the molecular formula C27H44N4O2S and a molecular weight of 488.74 g/mol. Its IUPAC name is tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
PubChem CID58513593
Molecular FormulaC27H44N4O2S
Molecular Weight488.74 g/mol
Exact Mass488.32
IUPAC Nametert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate
SMILESCN(C)CCn1c(CC(C)(C)C)nc2cc(SCC3CCN(C(=O)OC(C)(C)C)CC3)ccc21
InChIInChI=1S/C27H44N4O2S/c1-26(2,3)18-24-28-22-17-21(9-10-23(22)31(24)16-15-29(7)8)34-19-20-11-13-30(14-12-20)25(32)33-27(4,5)6/h9-10,17,20H,11-16,18-19H2,1-8H3
InChIKeyKFLQBCXRCDCKGJ-UHFFFAOYSA-N
XLogP5.93
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]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-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylic acid
CID 91192883
tert-butyl (3S)-3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylpyrrolidine-1-carboxylate
CID 58513588
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
1-[4-[[2-tert-butyl-5-(cyclopropylmethylsulfanyl)benzimidazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 59192452
ethane;methyl 2-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylacetate
CID 143965000
3-[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonylazetidine-1-carboxylic acid
CID 91434195
[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanyl propanoate
CID 91398055
2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfanylacetic acid
CID 68870204
tert-butyl 4-[(6-nitroquinoxalin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303162
tert-butyl 4-[(5-chloropyrimidin-2-yl)sulfanylmethyl]piperidine-1-carboxylate
CID 71303122
tert-butyl 4-(methylsulfanylmethyl)piperidine-1-carboxylate
CID 21087276
tert-butyl 4-[3-[2-[(4-chlorophenoxy)methyl]benzimidazol-1-yl]propyl]piperidine-1-carboxylate
CID 10624700

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate (CID 58513593) is tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate is CN(C)CCn1c(CC(C)(C)C)nc2cc(SCC3CCN(C(=O)OC(C)(C)C)CC3)ccc21.
What is the InChIKey of tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate?
The InChIKey is KFLQBCXRCDCKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O2S/c1-26(2,3)18-24-28-22-17-21(9-10-23(22)31(24)16-15-29(7)8)34-19-20-11-13-30(14-12-20)25(32)33-27(4,5)6/h9-10,17,20H,11-16,18-19H2,1-8H3.
What are the key properties of tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate has a molecular weight of 488.74 g/mol, XLogP of 5.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-[2-(dimethylamino)ethyl]-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfanylmethyl]piperidine-1-carboxylate is sourced from PubChem (CID 58513593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).