N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide

C26H28ClN3O2S — CID 4259163

IUPACN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESCc1cccc2c1-c1sc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cc1CO2
InChIInChI=1S/C26H28ClN3O2S/c1-18-5-2-8-22-24(18)25-19(17-32-22)15-23(33-25)26(31)28-9-4-10-29-11-13-30(14-12-29)21-7-3-6-20(27)16-21/h2-3,5-8,15-16H,4,9-14,17H2,1H3,(H,28,31)
InChIKeyDYGDEULCDTUUNH-UHFFFAOYSA-N
MW482.05 g/mol
LogP5.21
Rot. Bonds6

About N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide

N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide (PubChem CID 4259163) has the molecular formula C26H28ClN3O2S and a molecular weight of 482.05 g/mol. Its IUPAC name is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
PubChem CID4259163
Molecular FormulaC26H28ClN3O2S
Molecular Weight482.05 g/mol
Exact Mass481.16
IUPAC NameN-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide
SMILESCc1cccc2c1-c1sc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cc1CO2
InChIInChI=1S/C26H28ClN3O2S/c1-18-5-2-8-22-24(18)25-19(17-32-22)15-23(33-25)26(31)28-9-4-10-29-11-13-30(14-12-29)21-7-3-6-20(27)16-21/h2-3,5-8,15-16H,4,9-14,17H2,1H3,(H,28,31)
InChIKeyDYGDEULCDTUUNH-UHFFFAOYSA-N
XLogP5.21
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.05
LogP ≤ 55.21
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide?
The IUPAC name of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide (CID 4259163) is N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide.
What is the SMILES notation for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide?
The canonical SMILES for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide is Cc1cccc2c1-c1sc(C(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)cc1CO2.
What is the InChIKey of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide?
The InChIKey is DYGDEULCDTUUNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN3O2S/c1-18-5-2-8-22-24(18)25-19(17-32-22)15-23(33-25)26(31)28-9-4-10-29-11-13-30(14-12-29)21-7-3-6-20(27)16-21/h2-3,5-8,15-16H,4,9-14,17H2,1H3,(H,28,31).
What are the key properties of N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide?
N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide has a molecular weight of 482.05 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-9-methyl-4H-thieno[3,2-c]chromene-2-carboxamide is sourced from PubChem (CID 4259163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).