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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Related Compounds

N-(4-(4-(2-methoxyphenyl)piperazin-1-yl)butyl)benzo[b]thiophene-2-carboxamide
CID 9888555
5-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44393372
5-ethynyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44419053
6-ethynyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 44419056
4-(Thiophen-3-yl)-N-(4-(4-(2-(2-fluoroethoxy)phenyl)piperazin-1-yl)butyl)benzamide oxalic acid salt
CID 51353989
N-[4-[4-(2-methoxyphenyl)-1,4-diazepan-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 71659909
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155560516
5-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10809188
1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propan-1-one
CID 9842861
1-(Benzo[b]thiophen-3-yl)-3-(4-(4-fluoro-2-methoxyphenyl)piperazin-1-yl)propan-1-one
CID 10572945
N-[3-hydroxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 42626315
N-[4-[3-(2-methoxyphenyl)-3,9-diazaspiro[5.5]undecan-9-yl]butyl]-4-thiophen-3-ylbenzamide
CID 142573428

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).