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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate

C31H41N7O4S — CID 168833788

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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate
SMILESCN(C)CCOc1cc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C31H41N7O4S/c1-30(2,3)41-29(39)38-12-10-37(11-13-38)21-16-20(17-22(18-21)40-15-14-36(5)6)27-34-28(42-35-27)31(4)9-7-8-24-25(31)23(19-32)26(33)43-24/h16-18H,7-15,33H2,1-6H3
InChIKeyXIBFFEARAOOXOM-UHFFFAOYSA-N
MW607.78 g/mol
LogP4.89
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-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate (PubChem CID 168833788) has the molecular formula C31H41N7O4S and a molecular weight of 607.78 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-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate
PubChem CID168833788
Molecular FormulaC31H41N7O4S
Molecular Weight607.78 g/mol
Exact Mass607.29
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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate
SMILESCN(C)CCOc1cc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C31H41N7O4S/c1-30(2,3)41-29(39)38-12-10-37(11-13-38)21-16-20(17-22(18-21)40-15-14-36(5)6)27-34-28(42-35-27)31(4)9-7-8-24-25(31)23(19-32)26(33)43-24/h16-18H,7-15,33H2,1-6H3
InChIKeyXIBFFEARAOOXOM-UHFFFAOYSA-N
XLogP4.89
TPSA133.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.78
LogP ≤ 54.89
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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate (CID 168833788) 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-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate is CN(C)CCOc1cc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1.
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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate?
The InChIKey is XIBFFEARAOOXOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O4S/c1-30(2,3)41-29(39)38-12-10-37(11-13-38)21-16-20(17-22(18-21)40-15-14-36(5)6)27-34-28(42-35-27)31(4)9-7-8-24-25(31)23(19-32)26(33)43-24/h16-18H,7-15,33H2,1-6H3.
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-(dimethylamino)ethoxy]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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 607.78 g/mol, XLogP of 4.89, 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-(dimethylamino)ethoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168833788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).