5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

C25H28N4O2S — CID 10003809

IUPAC5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3s2)CC1
InChIInChI=1S/C25H28N4O2S/c1-31-22-7-3-2-6-21(22)29-14-12-28(13-15-29)11-5-4-10-27-25(30)24-17-20-16-19(18-26)8-9-23(20)32-24/h2-3,6-9,16-17H,4-5,10-15H2,1H3,(H,27,30)
InChIKeyPFYOIMYEJHJBDU-UHFFFAOYSA-N
MW448.59 g/mol
LogP4.11
Rot. Bonds8

About 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide (PubChem CID 10003809) has the molecular formula C25H28N4O2S and a molecular weight of 448.59 g/mol. Its IUPAC name is 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
PubChem CID10003809
Molecular FormulaC25H28N4O2S
Molecular Weight448.59 g/mol
Exact Mass448.19
IUPAC Name5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3s2)CC1
InChIInChI=1S/C25H28N4O2S/c1-31-22-7-3-2-6-21(22)29-14-12-28(13-15-29)11-5-4-10-27-25(30)24-17-20-16-19(18-26)8-9-23(20)32-24/h2-3,6-9,16-17H,4-5,10-15H2,1H3,(H,27,30)
InChIKeyPFYOIMYEJHJBDU-UHFFFAOYSA-N
XLogP4.11
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide (CID 10003809) is 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2cc3cc(C#N)ccc3s2)CC1.
What is the InChIKey of 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PFYOIMYEJHJBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2S/c1-31-22-7-3-2-6-21(22)29-14-12-28(13-15-29)11-5-4-10-27-25(30)24-17-20-16-19(18-26)8-9-23(20)32-24/h2-3,6-9,16-17H,4-5,10-15H2,1H3,(H,27,30).
What are the key properties of 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide has a molecular weight of 448.59 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10003809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).