tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane

C23H42N4O2S — CID 177052719

IUPACtert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)N1CCN(C2CCN(Sc3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C20H32N4O2S.C2H6.CH4/c1-20(2,3)26-19(25)23-14-12-22(13-15-23)17-8-10-24(11-9-17)27-18-6-4-16(21)5-7-18;1-2;/h4-7,17H,8-15,21H2,1-3H3;1-2H3;1H4
InChIKeyONRBQVJXJZRZDV-UHFFFAOYSA-N
MW438.68 g/mol
LogP4.96
Rot. Bonds3

About tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane

tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane (PubChem CID 177052719) has the molecular formula C23H42N4O2S and a molecular weight of 438.68 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane
PubChem CID177052719
Molecular FormulaC23H42N4O2S
Molecular Weight438.68 g/mol
Exact Mass438.30
IUPAC Nametert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane
SMILESC.CC.CC(C)(C)OC(=O)N1CCN(C2CCN(Sc3ccc(N)cc3)CC2)CC1
InChIInChI=1S/C20H32N4O2S.C2H6.CH4/c1-20(2,3)26-19(25)23-14-12-22(13-15-23)17-8-10-24(11-9-17)27-18-6-4-16(21)5-7-18;1-2;/h4-7,17H,8-15,21H2,1-3H3;1-2H3;1H4
InChIKeyONRBQVJXJZRZDV-UHFFFAOYSA-N
XLogP4.96
TPSA62.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.68
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(2S)-5-amino-2,3-dihydro-1H-inden-2-yl]piperazine-1-carboxylate
CID 129390096
tert-butyl 4-cyclohexylpiperazine-1-carboxylate
CID 57478584
tert-butyl 4-[1-(4-cyanophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 139714834
tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
CID 45072279
tert-butyl 4-[4-(oxetan-3-yl)piperazin-1-yl]piperidine-1-carboxylate
CID 146498115
tert-butyl 4-(4-hydroxy-4-methylpiperidin-1-yl)piperidine-1-carboxylate
CID 67298757
tert-butyl 4-(3-hydroxy-3-methylazetidin-1-yl)piperidine-1-carboxylate
CID 163284820
tert-butyl 4-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 139714818
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl 4-(6-amino-3,4-dihydro-2H-quinolin-1-yl)piperidine-1-carboxylate
CID 53392448
tert-butyl 4-[(1R,2R)-2-aminocyclopentyl]piperazine-1-carboxylate
CID 129462828
tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane?
The IUPAC name of tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane (CID 177052719) is tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane.
What is the SMILES notation for tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane?
The canonical SMILES for tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane is C.CC.CC(C)(C)OC(=O)N1CCN(C2CCN(Sc3ccc(N)cc3)CC2)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane?
The InChIKey is ONRBQVJXJZRZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2S.C2H6.CH4/c1-20(2,3)26-19(25)23-14-12-22(13-15-23)17-8-10-24(11-9-17)27-18-6-4-16(21)5-7-18;1-2;/h4-7,17H,8-15,21H2,1-3H3;1-2H3;1H4.
What are the key properties of tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane?
tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane has a molecular weight of 438.68 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(4-aminophenyl)sulfanylpiperidin-4-yl]piperazine-1-carboxylate;ethane;methane is sourced from PubChem (CID 177052719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).