2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

C22H20IN3O2S — CID 17272420

IUPAC2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1I
InChIInChI=1S/C22H20IN3O2S/c23-19-5-2-1-4-18(19)21(27)24-16-7-9-17(10-8-16)25-11-13-26(14-12-25)22(28)20-6-3-15-29-20/h1-10,15H,11-14H2,(H,24,27)
InChIKeyWQSVTIUEKNQVEI-UHFFFAOYSA-N
MW517.39 g/mol
LogP4.57
Rot. Bonds4

About 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide

2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (PubChem CID 17272420) has the molecular formula C22H20IN3O2S and a molecular weight of 517.39 g/mol. Its IUPAC name is 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.

Molecular Properties

Compound Name2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
PubChem CID17272420
Molecular FormulaC22H20IN3O2S
Molecular Weight517.39 g/mol
Exact Mass517.03
IUPAC Name2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1I
InChIInChI=1S/C22H20IN3O2S/c23-19-5-2-1-4-18(19)21(27)24-16-7-9-17(10-8-16)25-11-13-26(14-12-25)22(28)20-6-3-15-29-20/h1-10,15H,11-14H2,(H,24,27)
InChIKeyWQSVTIUEKNQVEI-UHFFFAOYSA-N
XLogP4.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.39
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2237237
2-nitro-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 3988636
N-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]-2-iodobenzamide
CID 17358702
4-iodo-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17317928
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]methanesulfonamide
CID 112502848
2-nitro-N-[[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17116232
2-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]anilino]ethene-1,1,2-tricarbonitrile
CID 168609131
N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 1090051
2-[4-[4-[(2-iodobenzoyl)amino]phenyl]piperazin-1-yl]-2-phenylacetic acid
CID 22499405
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-iodobenzamide
CID 2945842
N-[4-(4-ethylpiperazin-1-yl)phenyl]thiophene-2-carboxamide
CID 7341667
4-(2-methylpropoxy)-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide
CID 2977035

Frequently Asked Questions

What is the IUPAC name of 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The IUPAC name of 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide (CID 17272420) is 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide.
What is the SMILES notation for 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The canonical SMILES for 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is O=C(Nc1ccc(N2CCN(C(=O)c3cccs3)CC2)cc1)c1ccccc1I.
What is the InChIKey of 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
The InChIKey is WQSVTIUEKNQVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20IN3O2S/c23-19-5-2-1-4-18(19)21(27)24-16-7-9-17(10-8-16)25-11-13-26(14-12-25)22(28)20-6-3-15-29-20/h1-10,15H,11-14H2,(H,24,27).
What are the key properties of 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide?
2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide has a molecular weight of 517.39 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-N-[4-[4-(thiophene-2-carbonyl)piperazin-1-yl]phenyl]benzamide is sourced from PubChem (CID 17272420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).