6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide

C26H32ClN3O3S — CID 90934121

IUPAC6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)C3=Cc4cc(Cl)ccc4SC3)CC2)c(OC)c1
InChIInChI=1S/C26H32ClN3O3S/c1-32-22-6-7-23(24(17-22)33-2)30-13-11-29(12-14-30)10-4-3-9-28-26(31)20-15-19-16-21(27)5-8-25(19)34-18-20/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,28,31)
InChIKeyMMQTZUNKNJFEKA-UHFFFAOYSA-N
MW502.08 g/mol
LogP4.56
Rot. Bonds9

About 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide

6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide (PubChem CID 90934121) has the molecular formula C26H32ClN3O3S and a molecular weight of 502.08 g/mol. Its IUPAC name is 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
PubChem CID90934121
Molecular FormulaC26H32ClN3O3S
Molecular Weight502.08 g/mol
Exact Mass501.19
IUPAC Name6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
SMILESCOc1ccc(N2CCN(CCCCNC(=O)C3=Cc4cc(Cl)ccc4SC3)CC2)c(OC)c1
InChIInChI=1S/C26H32ClN3O3S/c1-32-22-6-7-23(24(17-22)33-2)30-13-11-29(12-14-30)10-4-3-9-28-26(31)20-15-19-16-21(27)5-8-25(19)34-18-20/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,28,31)
InChIKeyMMQTZUNKNJFEKA-UHFFFAOYSA-N
XLogP4.56
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.08
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide with MolForge

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Related Compounds

6-methoxy-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
CID 24889823
6-chloro-N-[4-[4-(3-chlorophenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide
CID 68863998
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-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-6-phenylpyridine-3-carboxamide
CID 59840227
N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-4-(2-methylphenyl)benzamide
CID 45484368
2,5-dichloro-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]benzamide
CID 42273217
6-chloro-2H-chromene-3-carboxylic acid;6-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide;4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butan-1-amine
CID 172690644
3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]thiophene-2-carboxamide
CID 10364070
5-chloro-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42224226
5-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-2-methoxybenzamide
CID 42273491
2,4-dimethoxy-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]benzamide
CID 42266860

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide (CID 90934121) is 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide is COc1ccc(N2CCN(CCCCNC(=O)C3=Cc4cc(Cl)ccc4SC3)CC2)c(OC)c1.
What is the InChIKey of 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?
The InChIKey is MMQTZUNKNJFEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O3S/c1-32-22-6-7-23(24(17-22)33-2)30-13-11-29(12-14-30)10-4-3-9-28-26(31)20-15-19-16-21(27)5-8-25(19)34-18-20/h5-8,15-17H,3-4,9-14,18H2,1-2H3,(H,28,31).
What are the key properties of 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide?
6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide has a molecular weight of 502.08 g/mol, XLogP of 4.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[4-(2,4-dimethoxyphenyl)piperazin-1-yl]butyl]-2H-thiochromene-3-carboxamide is sourced from PubChem (CID 90934121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).