[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C23H26N3OS+ — CID 9029961

IUPAC[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@@H](c1ccccc1)c1cccs1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H25N3OS/c27-22(25-19-10-12-20(13-11-19)26-14-4-5-15-26)17-24-23(21-9-6-16-28-21)18-7-2-1-3-8-18/h1-3,6-13,16,23-24H,4-5,14-15,17H2,(H,25,27)/p+1/t23-/m0/s1
InChIKeyPRCOHBLUSJIXSL-QHCPKHFHSA-O
MW392.55 g/mol
LogP3.64
Rot. Bonds7

About [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9029961) has the molecular formula C23H26N3OS+ and a molecular weight of 392.55 g/mol. Its IUPAC name is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9029961
Molecular FormulaC23H26N3OS+
Molecular Weight392.55 g/mol
Exact Mass392.18
IUPAC Name[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESO=C(C[NH2+][C@@H](c1ccccc1)c1cccs1)Nc1ccc(N2CCCC2)cc1
InChIInChI=1S/C23H25N3OS/c27-22(25-19-10-12-20(13-11-19)26-14-4-5-15-26)17-24-23(21-9-6-16-28-21)18-7-2-1-3-8-18/h1-3,6-13,16,23-24H,4-5,14-15,17H2,(H,25,27)/p+1/t23-/m0/s1
InChIKeyPRCOHBLUSJIXSL-QHCPKHFHSA-O
XLogP3.64
TPSA48.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.55
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-(azepan-1-yl)anilino]-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9298013
[2-(3,4-difluoroanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050415
[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866542
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051091
[2-(2-ethylanilino)-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051415
2-[[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 9297150
[(1S)-1-(2-chlorophenyl)ethyl]-[2-oxo-2-(4-piperidin-1-ylanilino)ethyl]azanium
CID 8593365
N-[4-(azepan-1-yl)phenyl]-2-phenylacetamide
CID 16620353
[2-[(1-ethoxycarbonylpiperidin-4-yl)amino]-2-oxoethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8866073
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769422
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 8865511
2-[(4-benzyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 27292622

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 9029961) is [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is O=C(C[NH2+][C@@H](c1ccccc1)c1cccs1)Nc1ccc(N2CCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is PRCOHBLUSJIXSL-QHCPKHFHSA-O. The full InChI is InChI=1S/C23H25N3OS/c27-22(25-19-10-12-20(13-11-19)26-14-4-5-15-26)17-24-23(21-9-6-16-28-21)18-7-2-1-3-8-18/h1-3,6-13,16,23-24H,4-5,14-15,17H2,(H,25,27)/p+1/t23-/m0/s1.
What are the key properties of [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 392.55 g/mol, XLogP of 3.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9029961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).