tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate

C33H43N7O4S — CID 168833622

IUPACtert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(OCCN3CCCC3)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1
InChIInChI=1S/C33H43N7O4S/c1-32(2,3)43-31(41)40-14-12-39(13-15-40)23-18-22(19-24(20-23)42-17-16-38-10-5-6-11-38)29-36-30(44-37-29)33(4)9-7-8-26-27(33)25(21-34)28(35)45-26/h18-20H,5-17,35H2,1-4H3
InChIKeyIZWYSIQVQBKQQJ-UHFFFAOYSA-N
MW633.82 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate

tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate (PubChem CID 168833622) has the molecular formula C33H43N7O4S and a molecular weight of 633.82 g/mol. Its IUPAC name is tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
PubChem CID168833622
Molecular FormulaC33H43N7O4S
Molecular Weight633.82 g/mol
Exact Mass633.31
IUPAC Nametert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(OCCN3CCCC3)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1
InChIInChI=1S/C33H43N7O4S/c1-32(2,3)43-31(41)40-14-12-39(13-15-40)23-18-22(19-24(20-23)42-17-16-38-10-5-6-11-38)29-36-30(44-37-29)33(4)9-7-8-26-27(33)25(21-34)28(35)45-26/h18-20H,5-17,35H2,1-4H3
InChIKeyIZWYSIQVQBKQQJ-UHFFFAOYSA-N
XLogP5.43
TPSA133.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.82
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate (CID 168833622) is tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(OCCN3CCCC3)cc(-c3noc(C4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate?
The InChIKey is IZWYSIQVQBKQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4S/c1-32(2,3)43-31(41)40-14-12-39(13-15-40)23-18-22(19-24(20-23)42-17-16-38-10-5-6-11-38)29-36-30(44-37-29)33(4)9-7-8-26-27(33)25(21-34)28(35)45-26/h18-20H,5-17,35H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate has a molecular weight of 633.82 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[5-(2-amino-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl)-1,2,4-oxadiazol-3-yl]-5-(2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168833622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).