N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide

C22H26N3O3S+ — CID 7163050

IUPACN-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccs3)c3ccco3)CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)19(20-4-2-14-28-20)16-23-22(26)21-5-3-15-29-21/h2-9,14-15,19H,10-13,16H2,1H3,(H,23,26)/p+1/t19-/m1/s1
InChIKeyFDHYBLPSSBIYKO-LJQANCHMSA-O
MW412.54 g/mol
LogP2.23
Rot. Bonds7

About N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide

N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide (PubChem CID 7163050) has the molecular formula C22H26N3O3S+ and a molecular weight of 412.54 g/mol. Its IUPAC name is N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
PubChem CID7163050
Molecular FormulaC22H26N3O3S+
Molecular Weight412.54 g/mol
Exact Mass412.17
IUPAC NameN-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide
SMILESCOc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccs3)c3ccco3)CC2)cc1
InChIInChI=1S/C22H25N3O3S/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)19(20-4-2-14-28-20)16-23-22(26)21-5-3-15-29-21/h2-9,14-15,19H,10-13,16H2,1H3,(H,23,26)/p+1/t19-/m1/s1
InChIKeyFDHYBLPSSBIYKO-LJQANCHMSA-O
XLogP2.23
TPSA59.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]thiophene-2-carboxamide
CID 7163049
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
CID 7163086
N-[(2S)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]cyclopropanecarboxamide
CID 7163040
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]ethanesulfonamide
CID 7163138
N-[2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]thiophene-2-carboxamide
CID 16809791
N'-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-ium-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 7162730
N-[4-[[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]carbamoyl]phenyl]thiophene-2-carboxamide
CID 9171913
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]thiophene-2-carboxamide
CID 18104395
N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
N-[(2S)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-(furan-2-yl)ethyl]-2-phenoxyacetamide
CID 7162808
[(2S)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]-2-thiophen-2-ylethyl]azanium
CID 9161324
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 51180374

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide (CID 7163050) is N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide is COc1ccc(N2CC[NH+]([C@H](CNC(=O)c3cccs3)c3ccco3)CC2)cc1.
What is the InChIKey of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide?
The InChIKey is FDHYBLPSSBIYKO-LJQANCHMSA-O. The full InChI is InChI=1S/C22H25N3O3S/c1-27-18-8-6-17(7-9-18)24-10-12-25(13-11-24)19(20-4-2-14-28-20)16-23-22(26)21-5-3-15-29-21/h2-9,14-15,19H,10-13,16H2,1H3,(H,23,26)/p+1/t19-/m1/s1.
What are the key properties of N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide?
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide has a molecular weight of 412.54 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 7163050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).