ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate

C22H30N2O2S — CID 11740879

IUPACethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(c3csc4ccc(C)cc34)CC2)CC1
InChIInChI=1S/C22H30N2O2S/c1-3-26-22(25)24-12-8-18(9-13-24)23-10-6-17(7-11-23)20-15-27-21-5-4-16(2)14-19(20)21/h4-5,14-15,17-18H,3,6-13H2,1-2H3
InChIKeyZZMINNNQCKBYTH-UHFFFAOYSA-N
MW386.56 g/mol
LogP5.01
Rot. Bonds3

About ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate

ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate (PubChem CID 11740879) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
PubChem CID11740879
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Nameethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2CCC(c3csc4ccc(C)cc34)CC2)CC1
InChIInChI=1S/C22H30N2O2S/c1-3-26-22(25)24-12-8-18(9-13-24)23-10-6-17(7-11-23)20-15-27-21-5-4-16(2)14-19(20)21/h4-5,14-15,17-18H,3,6-13H2,1-2H3
InChIKeyZZMINNNQCKBYTH-UHFFFAOYSA-N
XLogP5.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.56
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-naphthalen-1-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 24770902
ethyl 4-(6-methyl-4-oxothiochromen-3-yl)piperazine-1-carboxylate
CID 7216443
ethyl 4-(4-pyridin-4-ylpiperidin-1-yl)piperidine-1-carboxylate
CID 78318993
2-propoxyethyl N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
CID 57251164
ethyl 4-(2,4-dihydroxyphenyl)piperidine-1-carboxylate
CID 46214205
ethyl (4R)-4-[4-(2-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318452
ethyl 4-[4-(4-methoxy-3-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78318147
ethyl 4-[4-(3-methoxy-4-pyridinyl)piperidin-1-yl]azepane-1-carboxylate
CID 78319058
ethyl 4-(4-pyrimidin-2-ylpiperidin-1-yl)azepane-1-carboxylate
CID 78318381
ethyl 4-(4-phenylpiperazin-1-yl)piperidine-1-carboxylate
CID 3469280
ethyl 4-[4-[2-(fluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
CID 118604292
ethyl 4-thieno[3,2-c]pyridin-4-ylpiperidine-1-carboxylate
CID 18399709

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate (CID 11740879) is ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2CCC(c3csc4ccc(C)cc34)CC2)CC1.
What is the InChIKey of ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
The InChIKey is ZZMINNNQCKBYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-3-26-22(25)24-12-8-18(9-13-24)23-10-6-17(7-11-23)20-15-27-21-5-4-16(2)14-19(20)21/h4-5,14-15,17-18H,3,6-13H2,1-2H3.
What are the key properties of ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate?
ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate has a molecular weight of 386.56 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-methyl-1-benzothiophen-3-yl)piperidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11740879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).