N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide

C19H22ClN3O2S — CID 2194976

IUPACN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2Cl)CC1
InChIInChI=1S/C19H22ClN3O2S/c1-2-4-18(24)23-10-8-22(9-11-23)16-7-6-14(13-15(16)20)21-19(25)17-5-3-12-26-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H,21,25)
InChIKeyWQUSCJHYDVOLIP-UHFFFAOYSA-N
MW391.92 g/mol
LogP4.10
Rot. Bonds5

About N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide

N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide (PubChem CID 2194976) has the molecular formula C19H22ClN3O2S and a molecular weight of 391.92 g/mol. Its IUPAC name is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide
PubChem CID2194976
Molecular FormulaC19H22ClN3O2S
Molecular Weight391.92 g/mol
Exact Mass391.11
IUPAC NameN-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide
SMILESCCCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2Cl)CC1
InChIInChI=1S/C19H22ClN3O2S/c1-2-4-18(24)23-10-8-22(9-11-23)16-7-6-14(13-15(16)20)21-19(25)17-5-3-12-26-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H,21,25)
InChIKeyWQUSCJHYDVOLIP-UHFFFAOYSA-N
XLogP4.10
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.92
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide (CID 2194976) is N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide is CCCC(=O)N1CCN(c2ccc(NC(=O)c3cccs3)cc2Cl)CC1.
What is the InChIKey of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide?
The InChIKey is WQUSCJHYDVOLIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2S/c1-2-4-18(24)23-10-8-22(9-11-23)16-7-6-14(13-15(16)20)21-19(25)17-5-3-12-26-17/h3,5-7,12-13H,2,4,8-11H2,1H3,(H,21,25).
What are the key properties of N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide?
N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide has a molecular weight of 391.92 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butanoylpiperazin-1-yl)-3-chlorophenyl]thiophene-2-carboxamide is sourced from PubChem (CID 2194976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).