N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

C23H21N3O4S — CID 1090051

IUPACN-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H21N3O4S/c27-22(16-3-8-19-20(14-16)30-15-29-19)24-17-4-6-18(7-5-17)25-9-11-26(12-10-25)23(28)21-2-1-13-31-21/h1-8,13-14H,9-12,15H2,(H,24,27)
InChIKeyBGSKCCDWYNTQDI-UHFFFAOYSA-N
MW435.51 g/mol
LogP3.69
Rot. Bonds4

About N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide

N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1090051) has the molecular formula C23H21N3O4S and a molecular weight of 435.51 g/mol. Its IUPAC name is N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1090051
Molecular FormulaC23H21N3O4S
Molecular Weight435.51 g/mol
Exact Mass435.13
IUPAC NameN-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H21N3O4S/c27-22(16-3-8-19-20(14-16)30-15-29-19)24-17-4-6-18(7-5-17)25-9-11-26(12-10-25)23(28)21-2-1-13-31-21/h1-8,13-14H,9-12,15H2,(H,24,27)
InChIKeyBGSKCCDWYNTQDI-UHFFFAOYSA-N
XLogP3.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-benzoylpiperazin-1-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 1338039
N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090054
N-[4-[4-(2-methoxyethyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 110288155
N-[4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 42767021
2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 17272420
3,4-dichloro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 3792295
4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2977035
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
4-[(3-chlorophenyl)methoxy]-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 157041394
2-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2237237
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide (CID 1090051) is N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is BGSKCCDWYNTQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S/c27-22(16-3-8-19-20(14-16)30-15-29-19)24-17-4-6-18(7-5-17)25-9-11-26(12-10-25)23(28)21-2-1-13-31-21/h1-8,13-14H,9-12,15H2,(H,24,27).
What are the key properties of N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide?
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 435.51 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1090051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).