2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid

C17H24N4O2S — CID 122042755

IUPAC2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cn(C)nc2-c2cccs2)C1
InChIInChI=1S/C17H24N4O2S/c1-3-21(11-16(22)23)14-7-13(8-14)18-9-12-10-20(2)19-17(12)15-5-4-6-24-15/h4-6,10,13-14,18H,3,7-9,11H2,1-2H3,(H,22,23)
InChIKeyQJNMQVJLAJCBEM-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.18
Rot. Bonds8

About 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid

2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid (PubChem CID 122042755) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid.

Molecular Properties

Compound Name2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid
PubChem CID122042755
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid
SMILESCCN(CC(=O)O)C1CC(NCc2cn(C)nc2-c2cccs2)C1
InChIInChI=1S/C17H24N4O2S/c1-3-21(11-16(22)23)14-7-13(8-14)18-9-12-10-20(2)19-17(12)15-5-4-6-24-15/h4-6,10,13-14,18H,3,7-9,11H2,1-2H3,(H,22,23)
InChIKeyQJNMQVJLAJCBEM-UHFFFAOYSA-N
XLogP2.18
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid with MolForge

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Related Compounds

2-[[3-[(3-cyclohexyl-1-methylpyrazol-4-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042608
2-[[3-[(2-chloro-6-ethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042412
2-[[3-[(4-chlorophenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042459
2-[ethyl-[3-[(2-propan-2-yloxyphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042512
2-[ethyl-[3-[(5-fluoro-2-methylphenyl)methylamino]cyclobutyl]amino]acetic acid
CID 122042676
2-[ethyl-[3-[[2-(2-methylpropoxy)phenyl]methylamino]cyclobutyl]amino]acetic acid
CID 122042127
2-[ethyl-[3-(imidazo[1,2-a]pyridin-5-ylmethylamino)cyclobutyl]amino]acetic acid
CID 122042751
2-[[3-[(5-bromothiophen-2-yl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042225
2-[ethyl-[3-[(5-phenylfuran-2-yl)methylamino]cyclobutyl]amino]acetic acid
CID 122042320
2-[ethyl-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methylamino]cyclobutyl]amino]acetic acid
CID 122042374
2-[[3-[(4-chloro-2,6-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042830
2-[[3-[(3,4-dimethylphenyl)methylamino]cyclobutyl]-ethylamino]acetic acid
CID 122042566

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid?
The IUPAC name of 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid (CID 122042755) is 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid.
What is the SMILES notation for 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid?
The canonical SMILES for 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid is CCN(CC(=O)O)C1CC(NCc2cn(C)nc2-c2cccs2)C1.
What is the InChIKey of 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid?
The InChIKey is QJNMQVJLAJCBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-3-21(11-16(22)23)14-7-13(8-14)18-9-12-10-20(2)19-17(12)15-5-4-6-24-15/h4-6,10,13-14,18H,3,7-9,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid?
2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid has a molecular weight of 348.47 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[3-[(1-methyl-3-thiophen-2-ylpyrazol-4-yl)methylamino]cyclobutyl]amino]acetic acid is sourced from PubChem (CID 122042755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).