[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C23H27N2OS+ — CID 9051374

IUPAC[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCc1cc(C)c(NC(=O)[C@H](C)[NH2+][C@@H](c2ccccc2)c2cccs2)c(C)c1
InChIInChI=1S/C23H26N2OS/c1-15-13-16(2)21(17(3)14-15)25-23(26)18(4)24-22(20-11-8-12-27-20)19-9-6-5-7-10-19/h5-14,18,22,24H,1-4H3,(H,25,26)/p+1/t18-,22-/m0/s1
InChIKeyPOHOBBZUUOSWBH-AVRDEDQJSA-O
MW379.55 g/mol
LogP4.35
Rot. Bonds6

About [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium

[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9051374) has the molecular formula C23H27N2OS+ and a molecular weight of 379.55 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9051374
Molecular FormulaC23H27N2OS+
Molecular Weight379.55 g/mol
Exact Mass379.18
IUPAC Name[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCc1cc(C)c(NC(=O)[C@H](C)[NH2+][C@@H](c2ccccc2)c2cccs2)c(C)c1
InChIInChI=1S/C23H26N2OS/c1-15-13-16(2)21(17(3)14-15)25-23(26)18(4)24-22(20-11-8-12-27-20)19-9-6-5-7-10-19/h5-14,18,22,24H,1-4H3,(H,25,26)/p+1/t18-,22-/m0/s1
InChIKeyPOHOBBZUUOSWBH-AVRDEDQJSA-O
XLogP4.35
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.55
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium with MolForge

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Related Compounds

[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2R)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]azanium
CID 9052432
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051205
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051311
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051308
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868453
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8869706
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 8863202
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051967
2-amino-2-thiophen-2-yl-N-(2,4,6-trimethylphenyl)acetamide
CID 115285827
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(R)-phenyl(thiophen-2-yl)methyl]azanium
CID 9050863
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607
(2R)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(2,4,6-trimethylphenyl)propanamide
CID 9052433

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 9051374) is [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is Cc1cc(C)c(NC(=O)[C@H](C)[NH2+][C@@H](c2ccccc2)c2cccs2)c(C)c1.
What is the InChIKey of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is POHOBBZUUOSWBH-AVRDEDQJSA-O. The full InChI is InChI=1S/C23H26N2OS/c1-15-13-16(2)21(17(3)14-15)25-23(26)18(4)24-22(20-11-8-12-27-20)19-9-6-5-7-10-19/h5-14,18,22,24H,1-4H3,(H,25,26)/p+1/t18-,22-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 379.55 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9051374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).