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

C18H19F3N4O3S — CID 67562461

IUPACmethyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N4O3S/c1-28-17(27)15-13(4-10-29-15)23-14(26)11-24-6-8-25(9-7-24)16-12(18(19,20)21)3-2-5-22-16/h2-5,10H,6-9,11H2,1H3,(H,23,26)
InChIKeyLMYKSHACQMDSTM-UHFFFAOYSA-N
MW428.44 g/mol
LogP2.71
Rot. Bonds5

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

methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 67562461) has the molecular formula C18H19F3N4O3S and a molecular weight of 428.44 g/mol. Its IUPAC name is methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
PubChem CID67562461
Molecular FormulaC18H19F3N4O3S
Molecular Weight428.44 g/mol
Exact Mass428.11
IUPAC Namemethyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CN1CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H19F3N4O3S/c1-28-17(27)15-13(4-10-29-15)23-14(26)11-24-6-8-25(9-7-24)16-12(18(19,20)21)3-2-5-22-16/h2-5,10H,6-9,11H2,1H3,(H,23,26)
InChIKeyLMYKSHACQMDSTM-UHFFFAOYSA-N
XLogP2.71
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Phenylpiperazin-1-yl)-5-(thiophene-2-carbonylamino)pyridine-3-carboxylic acid
CID 16033174
Methyl 4-ethyl-5-methyl-2-({[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}amino)thiophene-3-carboxylate
CID 6468452
Methyl 3-[2-({3-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrazin-2-yl}sulfanyl)acetamido]thiophene-2-carboxylate
CID 49673775
Methyl 3-(6-(piperidin-1-yl)pyrimidine-4-carboxamido)thiophene-2-carboxylate
CID 91628646
methyl 3-[(S)-1-(6-cyclopropyl-4-pyrimidinyl)-3-piperidylcarbonylamino]-2-thenoate
CID 99873113
1-[5-[4-(5-Methylpyridin-2-yl)piperazine-1-carbonyl]thiophen-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 15981073
Methyl 3-[[2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate
CID 36129120
Methyl 5-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
CID 44776874
Methyl 5-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
CID 44776931
Methyl 5-[6-[(4-fluorobenzoyl)amino]-3-pyridinyl]-3-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]thiophene-2-carboxylate
CID 57945237
ethyl 1-[(2Z,4Z)-3-fluoro-2-methylhepta-2,4,6-trienyl]-2-oxo-4-[4-(thiophene-2-carbonyl)piperazin-1-yl]-1,8-naphthyridine-3-carboxylate
CID 143011157
Methyl 5-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxylate
CID 146452811

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate (CID 67562461) is methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CN1CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is LMYKSHACQMDSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3S/c1-28-17(27)15-13(4-10-29-15)23-14(26)11-24-6-8-25(9-7-24)16-12(18(19,20)21)3-2-5-22-16/h2-5,10H,6-9,11H2,1H3,(H,23,26).
What are the key properties of methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 428.44 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 67562461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).