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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate

C32H43N7O4S — CID 168833308

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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate
SMILESCN(C)CCCOc1cc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C32H43N7O4S/c1-31(2,3)42-30(40)39-14-12-38(13-15-39)22-17-21(18-23(19-22)41-16-8-11-37(5)6)28-35-29(43-36-28)32(4)10-7-9-25-26(32)24(20-33)27(34)44-25/h17-19H,7-16,34H2,1-6H3
InChIKeyWMUSMFMHQOMYAW-UHFFFAOYSA-N
MW621.81 g/mol
LogP5.28
Rot. Bonds8

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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate (PubChem CID 168833308) has the molecular formula C32H43N7O4S and a molecular weight of 621.81 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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate
PubChem CID168833308
Molecular FormulaC32H43N7O4S
Molecular Weight621.81 g/mol
Exact Mass621.31
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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate
SMILESCN(C)CCCOc1cc(-c2noc(C3(C)CCCc4sc(N)c(C#N)c43)n2)cc(N2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C32H43N7O4S/c1-31(2,3)42-30(40)39-14-12-38(13-15-39)22-17-21(18-23(19-22)41-16-8-11-37(5)6)28-35-29(43-36-28)32(4)10-7-9-25-26(32)24(20-33)27(34)44-25/h17-19H,7-16,34H2,1-6H3
InChIKeyWMUSMFMHQOMYAW-UHFFFAOYSA-N
XLogP5.28
TPSA133.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.81
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate (CID 168833308) 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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate is CN(C)CCCOc1cc(-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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate?
The InChIKey is WMUSMFMHQOMYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N7O4S/c1-31(2,3)42-30(40)39-14-12-38(13-15-39)22-17-21(18-23(19-22)41-16-8-11-37(5)6)28-35-29(43-36-28)32(4)10-7-9-25-26(32)24(20-33)27(34)44-25/h17-19H,7-16,34H2,1-6H3.
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-[3-(dimethylamino)propoxy]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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate has a molecular weight of 621.81 g/mol, XLogP of 5.28, 8 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-[3-(dimethylamino)propoxy]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 168833308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).