2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine

C23H28N6OS — CID 126495720

IUPAC2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine
SMILESC=N/C(=N\c1c(C)sc(C)c1-c1ccccc1OC)Nc1cnn(C2CCNCC2)c1
InChIInChI=1S/C23H28N6OS/c1-15-21(19-7-5-6-8-20(19)30-4)22(16(2)31-15)28-23(24-3)27-17-13-26-29(14-17)18-9-11-25-12-10-18/h5-8,13-14,18,25H,3,9-12H2,1-2,4H3,(H,27,28)
InChIKeyQLEXEJSRRWRGLR-UHFFFAOYSA-N
MW436.59 g/mol
LogP4.96
Rot. Bonds5

About 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine

2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine (PubChem CID 126495720) has the molecular formula C23H28N6OS and a molecular weight of 436.59 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine
PubChem CID126495720
Molecular FormulaC23H28N6OS
Molecular Weight436.59 g/mol
Exact Mass436.20
IUPAC Name2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine
SMILESC=N/C(=N\c1c(C)sc(C)c1-c1ccccc1OC)Nc1cnn(C2CCNCC2)c1
InChIInChI=1S/C23H28N6OS/c1-15-21(19-7-5-6-8-20(19)30-4)22(16(2)31-15)28-23(24-3)27-17-13-26-29(14-17)18-9-11-25-12-10-18/h5-8,13-14,18,25H,3,9-12H2,1-2,4H3,(H,27,28)
InChIKeyQLEXEJSRRWRGLR-UHFFFAOYSA-N
XLogP4.96
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine
CID 154930924
2-ethenyl-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine
CID 166160032
bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)
CID 161088432
5-tert-butyl-2-(2-fluorophenyl)-N-(1-piperidin-4-ylpyrazol-4-yl)-1,3-thiazole-4-carboxamide
CID 151577657
2-methyl-1-methylidene-3-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]guanidine
CID 154930981
4-[4-[2-(trifluoromethoxy)phenyl]pyrazol-1-yl]piperidine
CID 166611106
N-(1-piperidin-4-ylpyrazol-4-yl)but-2-ynamide
CID 107990454
tert-butyl 4-[4-[[4-deuterio-7-(4-fluoro-2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate
CID 158174928
2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-(1-piperidin-4-ylpyrazol-4-yl)acetamide
CID 166261390
3-bromo-N-(1-piperidin-4-ylpyrazol-4-yl)pyridine-2-carboxamide
CID 107520067
2-(1-methylpyrazol-4-yl)-2-oxo-N-(1-piperidin-4-ylpyrazol-4-yl)acetamide
CID 166211770
2-methyl-1-oxo-N-(1-piperidin-4-ylpyrazol-4-yl)isoquinoline-3-carboxamide
CID 166298550

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine?
The IUPAC name of 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine (CID 126495720) is 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine?
The canonical SMILES for 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine is C=N/C(=N\c1c(C)sc(C)c1-c1ccccc1OC)Nc1cnn(C2CCNCC2)c1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine?
The InChIKey is QLEXEJSRRWRGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6OS/c1-15-21(19-7-5-6-8-20(19)30-4)22(16(2)31-15)28-23(24-3)27-17-13-26-29(14-17)18-9-11-25-12-10-18/h5-8,13-14,18,25H,3,9-12H2,1-2,4H3,(H,27,28).
What are the key properties of 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine?
2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine has a molecular weight of 436.59 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)-2,5-dimethylthiophen-3-yl]-1-methylidene-3-(1-piperidin-4-ylpyrazol-4-yl)guanidine is sourced from PubChem (CID 126495720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).