[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium

C23H31N4OS+ — CID 8996903

IUPAC[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
SMILESCC[C@H](C)c1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)nn(C)c2C)c2cccs2)cc1
InChIInChI=1S/C23H30N4OS/c1-6-15(2)18-9-11-19(12-10-18)23(20-8-7-13-29-20)24-14-21(28)25-22-16(3)26-27(5)17(22)4/h7-13,15,23-24H,6,14H2,1-5H3,(H,25,28)/p+1/t15-,23+/m0/s1
InChIKeyFHQFWEHCGJBICK-NPMXOYFQSA-O
MW411.60 g/mol
LogP3.90
Rot. Bonds8

About [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium

[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium (PubChem CID 8996903) has the molecular formula C23H31N4OS+ and a molecular weight of 411.60 g/mol. Its IUPAC name is [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium.

Molecular Properties

Compound Name[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
PubChem CID8996903
Molecular FormulaC23H31N4OS+
Molecular Weight411.60 g/mol
Exact Mass411.22
IUPAC Name[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
SMILESCC[C@H](C)c1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)nn(C)c2C)c2cccs2)cc1
InChIInChI=1S/C23H30N4OS/c1-6-15(2)18-9-11-19(12-10-18)23(20-8-7-13-29-20)24-14-21(28)25-22-16(3)26-27(5)17(22)4/h7-13,15,23-24H,6,14H2,1-5H3,(H,25,28)/p+1/t15-,23+/m0/s1
InChIKeyFHQFWEHCGJBICK-NPMXOYFQSA-O
XLogP3.90
TPSA63.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.60
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium with MolForge

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Related Compounds

[(S)-[4-[(2R)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-(2,6-difluoroanilino)-2-oxoethyl]azanium
CID 8996595
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8869706
N-[(4-butan-2-ylphenyl)-thiophen-2-ylmethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 43050711
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8869335
[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8830344
[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 9051787
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]azanium
CID 8996722
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[2-oxo-2-[[(1S)-1-thiophen-2-ylethyl]amino]ethyl]azanium
CID 8868307
[(1R)-2-methyl-1-[4-(2-methylpropyl)phenyl]propyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996223
[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8651026
[(1S)-1-(4-butylphenyl)-2-methylpropyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8998539
[2-(2-methyl-6-nitroanilino)-2-oxoethyl]-[(R)-(4-propan-2-ylphenyl)-thiophen-2-ylmethyl]azanium
CID 8998040

Frequently Asked Questions

What is the IUPAC name of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
The IUPAC name of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium (CID 8996903) is [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium.
What is the SMILES notation for [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
The canonical SMILES for [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium is CC[C@H](C)c1ccc([C@@H]([NH2+]CC(=O)Nc2c(C)nn(C)c2C)c2cccs2)cc1.
What is the InChIKey of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
The InChIKey is FHQFWEHCGJBICK-NPMXOYFQSA-O. The full InChI is InChI=1S/C23H30N4OS/c1-6-15(2)18-9-11-19(12-10-18)23(20-8-7-13-29-20)24-14-21(28)25-22-16(3)26-27(5)17(22)4/h7-13,15,23-24H,6,14H2,1-5H3,(H,25,28)/p+1/t15-,23+/m0/s1.
What are the key properties of [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium?
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium has a molecular weight of 411.60 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium is sourced from PubChem (CID 8996903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).