methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate

C20H23FN2O3S — CID 17379663

IUPACmethyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCC(C)CC1
InChIInChI=1S/C20H23FN2O3S/c1-13-7-9-23(10-8-13)11-17(24)22-19-18(20(25)26-2)16(12-27-19)14-3-5-15(21)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,22,24)
InChIKeyQIKZPIWQFCBFRM-UHFFFAOYSA-N
MW390.48 g/mol
LogP4.01
Rot. Bonds5

About methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate

methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate (PubChem CID 17379663) has the molecular formula C20H23FN2O3S and a molecular weight of 390.48 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
PubChem CID17379663
Molecular FormulaC20H23FN2O3S
Molecular Weight390.48 g/mol
Exact Mass390.14
IUPAC Namemethyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCC(C)CC1
InChIInChI=1S/C20H23FN2O3S/c1-13-7-9-23(10-8-13)11-17(24)22-19-18(20(25)26-2)16(12-27-19)14-3-5-15(21)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,22,24)
InChIKeyQIKZPIWQFCBFRM-UHFFFAOYSA-N
XLogP4.01
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 27524291
methyl 2-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 22195906
methyl 4-(4-fluorophenyl)-2-[[2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
CID 6278450
methyl 2-[[2-[4-(3-chlorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 22198674
methyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22198084
methyl 4-(4-fluorophenyl)-2-(3-methylbutanoylamino)thiophene-3-carboxylate
CID 3617960
methyl 4-(4-fluorophenyl)-2-(pentanoylamino)thiophene-3-carboxylate
CID 5076598
methyl 2-[[2-[4-(2-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22199108
methyl 2-[[2-(2,6-dimethylpiperidin-1-yl)acetyl]amino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 22197899
methyl 4-(4-fluorophenyl)-2-(undecanoylamino)thiophene-3-carboxylate
CID 3309091
ethyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-ium-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 4292457
ethyl 2-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 22198414

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate (CID 17379663) is methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)csc1NC(=O)CN1CCC(C)CC1.
What is the InChIKey of methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
The InChIKey is QIKZPIWQFCBFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN2O3S/c1-13-7-9-23(10-8-13)11-17(24)22-19-18(20(25)26-2)16(12-27-19)14-3-5-15(21)6-4-14/h3-6,12-13H,7-11H2,1-2H3,(H,22,24).
What are the key properties of methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate?
methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate has a molecular weight of 390.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 17379663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).