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

C21H27N4OS+ — CID 8869706

IUPAC[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
SMILESCc1ccc([C@@H]([NH2+][C@@H](C)C(=O)Nc2c(C)nn(C)c2C)c2cccs2)cc1
InChIInChI=1S/C21H26N4OS/c1-13-8-10-17(11-9-13)20(18-7-6-12-27-18)22-15(3)21(26)23-19-14(2)24-25(5)16(19)4/h6-12,15,20,22H,1-5H3,(H,23,26)/p+1/t15-,20+/m0/s1
InChIKeyWHMCIUGQCYMNES-MGPUTAFESA-O
MW383.54 g/mol
LogP3.09
Rot. Bonds6

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

[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium (PubChem CID 8869706) has the molecular formula C21H27N4OS+ and a molecular weight of 383.54 g/mol. Its IUPAC name is [(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium.

Molecular Properties

Compound Name[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
PubChem CID8869706
Molecular FormulaC21H27N4OS+
Molecular Weight383.54 g/mol
Exact Mass383.19
IUPAC Name[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
SMILESCc1ccc([C@@H]([NH2+][C@@H](C)C(=O)Nc2c(C)nn(C)c2C)c2cccs2)cc1
InChIInChI=1S/C21H26N4OS/c1-13-8-10-17(11-9-13)20(18-7-6-12-27-18)22-15(3)21(26)23-19-14(2)24-25(5)16(19)4/h6-12,15,20,22H,1-5H3,(H,23,26)/p+1/t15-,20+/m0/s1
InChIKeyWHMCIUGQCYMNES-MGPUTAFESA-O
XLogP3.09
TPSA63.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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)-2-[[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8869717
[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8868453
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl]-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051374
2-[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8869335
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 8867607
[(R)-[4-[(2S)-butan-2-yl]phenyl]-thiophen-2-ylmethyl]-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]azanium
CID 8996903
[(R)-furan-2-yl(phenyl)methyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8756577
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9051967
(2S)-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 8866707
[(1S)-1-(4-chlorophenyl)ethyl]-[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium
CID 8637678
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052114

Frequently Asked Questions

What is the IUPAC name of [(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
The IUPAC name of [(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium (CID 8869706) is [(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium.
What is the SMILES notation for [(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
The canonical SMILES for [(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium is Cc1ccc([C@@H]([NH2+][C@@H](C)C(=O)Nc2c(C)nn(C)c2C)c2cccs2)cc1.
What is the InChIKey of [(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
The InChIKey is WHMCIUGQCYMNES-MGPUTAFESA-O. The full InChI is InChI=1S/C21H26N4OS/c1-13-8-10-17(11-9-13)20(18-7-6-12-27-18)22-15(3)21(26)23-19-14(2)24-25(5)16(19)4/h6-12,15,20,22H,1-5H3,(H,23,26)/p+1/t15-,20+/m0/s1.
What are the key properties of [(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium?
[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium has a molecular weight of 383.54 g/mol, XLogP of 3.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(R)-(4-methylphenyl)-thiophen-2-ylmethyl]-[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl]azanium is sourced from PubChem (CID 8869706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).