tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane

C27H44N4O3S — CID 170638544

IUPACtert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane
SMILESCC.CSNC1CCNCC1COC1CCC(c2ccc3c(c2)ncn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H38N4O3S.C2H6/c1-25(2,3)32-24(30)29-16-27-22-13-18(7-10-23(22)29)17-5-8-20(9-6-17)31-15-19-14-26-12-11-21(19)28-33-4;1-2/h7,10,13,16-17,19-21,26,28H,5-6,8-9,11-12,14-15H2,1-4H3;1-2H3
InChIKeyXHMGRDGNINGGCM-UHFFFAOYSA-N
MW504.74 g/mol
LogP5.73
Rot. Bonds6

About tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane

tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane (PubChem CID 170638544) has the molecular formula C27H44N4O3S and a molecular weight of 504.74 g/mol. Its IUPAC name is tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane
PubChem CID170638544
Molecular FormulaC27H44N4O3S
Molecular Weight504.74 g/mol
Exact Mass504.31
IUPAC Nametert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane
SMILESCC.CSNC1CCNCC1COC1CCC(c2ccc3c(c2)ncn3C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C25H38N4O3S.C2H6/c1-25(2,3)32-24(30)29-16-27-22-13-18(7-10-23(22)29)17-5-8-20(9-6-17)31-15-19-14-26-12-11-21(19)28-33-4;1-2/h7,10,13,16-17,19-21,26,28H,5-6,8-9,11-12,14-15H2,1-4H3;1-2H3
InChIKeyXHMGRDGNINGGCM-UHFFFAOYSA-N
XLogP5.73
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.74
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine
CID 170638624
3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-N-methylsulfanylpiperidin-4-amine
CID 170638488
tert-butyl N-[3-[[4-[3-methanimidoyl-4-(methylamino)phenyl]cyclohexyl]oxymethyl]piperidin-4-yl]carbamate;ethane
CID 170638492
2,2-dimethyl-1-[3-[[4-(1-methylindazol-5-yl)cyclohexyl]oxymethyl]-4-(methylsulfanylamino)piperidin-1-yl]propan-1-one
CID 170638497
N-[(3R,4S)-3-[[4-(1-methylindazol-6-yl)cyclohexyl]oxymethyl]piperidin-4-yl]methanesulfonamide
CID 170638579
(3R,4S)-4-(dimethylsulfinamoylamino)-3-[[4-(3-fluorophenyl)cyclohexyl]oxymethyl]piperidine;ethane;2-methylpyrazole-3-carboxylic acid
CID 170638258
tert-butyl 5-formylbenzimidazole-1-carboxylate;tert-butyl 6-formylbenzimidazole-1-carboxylate
CID 161032302
(2R,3S)-N-ethyl-3-(methylsulfanylamino)-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxamide
CID 166990420
tert-butyl N-[2-[(4-phenylcyclohexyl)oxymethyl]pyrrolidin-3-yl]carbamate
CID 154681381
tert-butyl 6-methylbenzimidazole-1-carboxylate
CID 59283343
ethyl 6-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-1H-benzimidazole-2-carboxylate
CID 118998293
tert-butyl 4-(2-piperidin-4-yloxy-1,3-benzothiazol-6-yl)piperidine-1-carboxylate
CID 67465738

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane (CID 170638544) is tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane is CC.CSNC1CCNCC1COC1CCC(c2ccc3c(c2)ncn3C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane?
The InChIKey is XHMGRDGNINGGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N4O3S.C2H6/c1-25(2,3)32-24(30)29-16-27-22-13-18(7-10-23(22)29)17-5-8-20(9-6-17)31-15-19-14-26-12-11-21(19)28-33-4;1-2/h7,10,13,16-17,19-21,26,28H,5-6,8-9,11-12,14-15H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane?
tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane has a molecular weight of 504.74 g/mol, XLogP of 5.73, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[4-[[4-(methylsulfanylamino)piperidin-3-yl]methoxy]cyclohexyl]benzimidazole-1-carboxylate;ethane is sourced from PubChem (CID 170638544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).