3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

C24H28ClN3O2S — CID 11730189

IUPAC3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C24H28ClN3O2S/c1-30-20-10-4-3-9-19(20)28-16-14-27(15-17-28)13-7-6-12-26-24(29)23-22(25)18-8-2-5-11-21(18)31-23/h2-5,8-11H,6-7,12-17H2,1H3,(H,26,29)
InChIKeySFJPQQAKXJGNOP-UHFFFAOYSA-N
MW458.03 g/mol
LogP4.90
Rot. Bonds8

About 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide (PubChem CID 11730189) has the molecular formula C24H28ClN3O2S and a molecular weight of 458.03 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
PubChem CID11730189
Molecular FormulaC24H28ClN3O2S
Molecular Weight458.03 g/mol
Exact Mass457.16
IUPAC Name3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
SMILESCOc1ccccc1N1CCN(CCCCNC(=O)c2sc3ccccc3c2Cl)CC1
InChIInChI=1S/C24H28ClN3O2S/c1-30-20-10-4-3-9-19(20)28-16-14-27(15-17-28)13-7-6-12-26-24(29)23-22(25)18-8-2-5-11-21(18)31-23/h2-5,8-11H,6-7,12-17H2,1H3,(H,26,29)
InChIKeySFJPQQAKXJGNOP-UHFFFAOYSA-N
XLogP4.90
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.03
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-cyano-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
CID 10003809
N-[4-[4-(2-Methoxyphenyl)-1-piperazinyl]butyl]benzo[b]tellurophene-2-carboxamide
CID 10436653
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
3-[2-[4-(5-Chloro-2-methoxyphenyl)piperazin-1-yl]ethyl]-2-methyl-[1]benzothiolo[3,2-d]pyrimidin-4-one
CID 44420431
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4-thiophen-3-ylbenzamide
CID 155560516
2-({3-[2-(dimethylamino)ethyl]-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl}thio)-N-(2-methoxyphenyl)acetamide
CID 16189411
1-Benzo[b]thiophen-3-yl-3-[4-(2-methoxy-phenyl)-piperazin-1-yl]-propan-1-one
CID 9842861
3-Methyl-thiophene-2-carboxylic acid {2-[4-(2-methoxy-phenyl)-piperazin-1-yl]-ethyl}-amide
CID 10021391
3-Chloro-thiophene-2-carboxylic acid {4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-amide
CID 10364070

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide (CID 11730189) is 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide is COc1ccccc1N1CCN(CCCCNC(=O)c2sc3ccccc3c2Cl)CC1.
What is the InChIKey of 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SFJPQQAKXJGNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O2S/c1-30-20-10-4-3-9-19(20)28-16-14-27(15-17-28)13-7-6-12-26-24(29)23-22(25)18-8-2-5-11-21(18)31-23/h2-5,8-11H,6-7,12-17H2,1H3,(H,26,29).
What are the key properties of 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide has a molecular weight of 458.03 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 11730189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).