tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate

C23H34N2O2S — CID 164751225

IUPACtert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate
SMILESCC1CCC(c2ccc3scc(CCN(C)C)c3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N2O2S/c1-16-7-9-20(25(14-16)22(26)27-23(2,3)4)17-8-10-21-19(13-17)18(15-28-21)11-12-24(5)6/h8,10,13,15-16,20H,7,9,11-12,14H2,1-6H3
InChIKeyUDNSBXMACGIKOG-UHFFFAOYSA-N
MW402.60 g/mol
LogP5.71
Rot. Bonds4

About tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate

tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate (PubChem CID 164751225) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate
PubChem CID164751225
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC Nametert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate
SMILESCC1CCC(c2ccc3scc(CCN(C)C)c3c2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H34N2O2S/c1-16-7-9-20(25(14-16)22(26)27-23(2,3)4)17-8-10-21-19(13-17)18(15-28-21)11-12-24(5)6/h8,10,13,15-16,20H,7,9,11-12,14H2,1-6H3
InChIKeyUDNSBXMACGIKOG-UHFFFAOYSA-N
XLogP5.71
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.60
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810
tert-butyl 2-(1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate;tert-butyl 2-(2-bromo-1,3-benzothiazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 165033779
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
CID 165080207
[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl] acetate
CID 167469074
tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 175471046
tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
tert-butyl (2S,5R)-5-methyl-2-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 164752520
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl (2S,5S)-2-(1,3-benzothiazol-5-yl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 164752232
tert-butyl 6-[3-(2-methoxy-2-oxoethyl)-1-benzothiophen-5-yl]-3-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164750311
N-(6-amino-5-ethyl-3-pyridinyl)-2-[(2R,5S)-2-[2-[2-(dimethylamino)ethyl]-1,3-benzothiazol-5-yl]-5-methylpiperidin-1-yl]-2-oxoacetamide
CID 164752649

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate (CID 164751225) is tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate is CC1CCC(c2ccc3scc(CCN(C)C)c3c2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate?
The InChIKey is UDNSBXMACGIKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-16-7-9-20(25(14-16)22(26)27-23(2,3)4)17-8-10-21-19(13-17)18(15-28-21)11-12-24(5)6/h8,10,13,15-16,20H,7,9,11-12,14H2,1-6H3.
What are the key properties of tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate?
tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate has a molecular weight of 402.60 g/mol, XLogP of 5.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 164751225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).