5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C22H26ClN3O2S — CID 71836529

IUPAC5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(s1)CCC(C(=O)N1CCN(c3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C22H26ClN3O2S/c1-24(2)22(28)20-14-16-13-15(3-8-19(16)29-20)21(27)26-11-9-25(10-12-26)18-6-4-17(23)5-7-18/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyMSPBTOGPDSLJOS-UHFFFAOYSA-N
MW431.99 g/mol
LogP3.56
Rot. Bonds3

About 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 71836529) has the molecular formula C22H26ClN3O2S and a molecular weight of 431.99 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID71836529
Molecular FormulaC22H26ClN3O2S
Molecular Weight431.99 g/mol
Exact Mass431.14
IUPAC Name5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCN(C)C(=O)c1cc2c(s1)CCC(C(=O)N1CCN(c3ccc(Cl)cc3)CC1)C2
InChIInChI=1S/C22H26ClN3O2S/c1-24(2)22(28)20-14-16-13-15(3-8-19(16)29-20)21(27)26-11-9-25(10-12-26)18-6-4-17(23)5-7-18/h4-7,14-15H,3,8-13H2,1-2H3
InChIKeyMSPBTOGPDSLJOS-UHFFFAOYSA-N
XLogP3.56
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.99
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 71836529) is 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CN(C)C(=O)c1cc2c(s1)CCC(C(=O)N1CCN(c3ccc(Cl)cc3)CC1)C2.
What is the InChIKey of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is MSPBTOGPDSLJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O2S/c1-24(2)22(28)20-14-16-13-15(3-8-19(16)29-20)21(27)26-11-9-25(10-12-26)18-6-4-17(23)5-7-18/h4-7,14-15H,3,8-13H2,1-2H3.
What are the key properties of 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 431.99 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)piperazine-1-carbonyl]-N,N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 71836529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).