6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide

C26H33N3O3S — CID 24889823

IUPAC6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3ccccc3OC)CC1)CS2
InChIInChI=1S/C26H33N3O3S/c1-31-22-9-10-25-20(18-22)17-21(19-33-25)26(30)27-11-5-6-12-28-13-15-29(16-14-28)23-7-3-4-8-24(23)32-2/h3-4,7-10,17-18H,5-6,11-16,19H2,1-2H3,(H,27,30)
InChIKeyDWUDSRBDZCTMGB-UHFFFAOYSA-N
MW467.64 g/mol
LogP3.91
Rot. Bonds9

About 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide

6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide (PubChem CID 24889823) has the molecular formula C26H33N3O3S and a molecular weight of 467.64 g/mol. Its IUPAC name is 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide.

Molecular Properties

Compound Name6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
PubChem CID24889823
Molecular FormulaC26H33N3O3S
Molecular Weight467.64 g/mol
Exact Mass467.22
IUPAC Name6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
SMILESCOc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3ccccc3OC)CC1)CS2
InChIInChI=1S/C26H33N3O3S/c1-31-22-9-10-25-20(18-22)17-21(19-33-25)26(30)27-11-5-6-12-28-13-15-29(16-14-28)23-7-3-4-8-24(23)32-2/h3-4,7-10,17-18H,5-6,11-16,19H2,1-2H3,(H,27,30)
InChIKeyDWUDSRBDZCTMGB-UHFFFAOYSA-N
XLogP3.91
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.64
LogP ≤ 53.91
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

6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
CID 90934121
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide
CID 24889994
N-[4-[4-(3,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-methoxy-2H-thiochromene-3-carboxamide;4-[4-(3-methoxyphenyl)piperazin-1-yl]butan-1-amine;6-methoxy-2H-thiochromene-3-carboxylic acid
CID 172844930
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 10248783
2,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266860
6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
CID 68863998
3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 10364070
N'-(2,4-dimethoxyphenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]oxamide
CID 42389638
2-iodo-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 11027407
4-tert-butyl-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 10971923
3,4-dichloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamide
CID 15050919
2-[2-(2-methoxyphenyl)phenyl]-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]acetamide
CID 72548353

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?
The IUPAC name of 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide (CID 24889823) is 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide.
What is the SMILES notation for 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?
The canonical SMILES for 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide is COc1ccc2c(c1)C=C(C(=O)NCCCCN1CCN(c3ccccc3OC)CC1)CS2.
What is the InChIKey of 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?
The InChIKey is DWUDSRBDZCTMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3S/c1-31-22-9-10-25-20(18-22)17-21(19-33-25)26(30)27-11-5-6-12-28-13-15-29(16-14-28)23-7-3-4-8-24(23)32-2/h3-4,7-10,17-18H,5-6,11-16,19H2,1-2H3,(H,27,30).
What are the key properties of 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?
6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide has a molecular weight of 467.64 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide is sourced from PubChem (CID 24889823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).