methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

C20H23F3N4O3S — CID 31377249

IUPACmethyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc(C)c1C
InChIInChI=1S/C20H23F3N4O3S/c1-12-13(2)31-18(17(12)19(29)30-3)25-16(28)11-26-6-8-27(9-7-26)15-5-4-14(10-24-15)20(21,22)23/h4-5,10H,6-9,11H2,1-3H3,(H,25,28)
InChIKeyHRZPDAFNMFCXKG-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.33
Rot. Bonds5

About methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate

methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (PubChem CID 31377249) has the molecular formula C20H23F3N4O3S and a molecular weight of 456.49 g/mol. Its IUPAC name is methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
PubChem CID31377249
Molecular FormulaC20H23F3N4O3S
Molecular Weight456.49 g/mol
Exact Mass456.14
IUPAC Namemethyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc(C)c1C
InChIInChI=1S/C20H23F3N4O3S/c1-12-13(2)31-18(17(12)19(29)30-3)25-16(28)11-26-6-8-27(9-7-26)15-5-4-14(10-24-15)20(21,22)23/h4-5,10H,6-9,11H2,1-3H3,(H,25,28)
InChIKeyHRZPDAFNMFCXKG-UHFFFAOYSA-N
XLogP3.33
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate with MolForge

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Related Compounds

Methyl 5-carbamoyl-4-methyl-2-({[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}amino)thiophene-3-carboxylate
CID 17375380
Methyl 4-ethyl-5-methyl-2-[(pyridin-3-ylcarbamothioyl)amino]thiophene-3-carboxylate
CID 972224
Ethyl 5-chloro-6-(4-(thiophen-2-ylcarbamoyl)piperazin-1-yl)nicotinate
CID 24750719
4,5-Dimethyl-2-[[1-oxo-2-[4-(phenylmethyl)-1-pyridin-1-iumyl]ethyl]amino]-3-thiophenecarboxylic acid ethyl ester
CID 3476719
Methyl 4-ethyl-5-methyl-2-(3-(pyridin-2-ylmethyl)thioureido)thiophene-3-carboxylate
CID 970016
2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-N-[4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butyl]acetamide
CID 3245650
Methyl 2-{[(4-chloroanilino)carbonyl]amino}-6-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate
CID 4267561
ethyl 6-acetyl-2-(pyridin-3-ylcarbamoylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 44299164
2-[2-(4-Pyridin-2-yl-piperazin-1-yl)-acetylamino]-4,5,6,7-tetrahydro-benzo[b]thiophene-3-carboxylic acid ethyl ester
CID 651030
Ethyl 4,5-dimethyl-2-[(4-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 2816732
Methyl 4-ethyl-5-methyl-2-({[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}amino)thiophene-3-carboxylate
CID 6468452
Methyl 4-ethyl-2-({1,1,1,3,3,3-hexafluoro-2-[(pyridin-3-ylcarbonyl)amino]propan-2-yl}amino)-5-methylthiophene-3-carboxylate
CID 1046734

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The IUPAC name of methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate (CID 31377249) is methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate.
What is the SMILES notation for methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The canonical SMILES for methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)sc(C)c1C.
What is the InChIKey of methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
The InChIKey is HRZPDAFNMFCXKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O3S/c1-12-13(2)31-18(17(12)19(29)30-3)25-16(28)11-26-6-8-27(9-7-26)15-5-4-14(10-24-15)20(21,22)23/h4-5,10H,6-9,11H2,1-3H3,(H,25,28).
What are the key properties of methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate?
methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate has a molecular weight of 456.49 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dimethyl-2-[[2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-3-carboxylate is sourced from PubChem (CID 31377249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).