methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate

C18H19N7O3S — CID 72719824

IUPACmethyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C18H19N7O3S/c1-28-18(27)16-13(4-6-29-16)23-17(26)12-3-2-5-24(8-12)14-7-15(21-10-20-14)25-11-19-9-22-25/h4,6-7,9-12H,2-3,5,8H2,1H3,(H,23,26)
InChIKeyZMCGTYVWYXBECU-UHFFFAOYSA-N
MW413.46 g/mol
LogP1.76
Rot. Bonds5

About methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 72719824) has the molecular formula C18H19N7O3S and a molecular weight of 413.46 g/mol. Its IUPAC name is methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate
PubChem CID72719824
Molecular FormulaC18H19N7O3S
Molecular Weight413.46 g/mol
Exact Mass413.13
IUPAC Namemethyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1
InChIInChI=1S/C18H19N7O3S/c1-28-18(27)16-13(4-6-29-16)23-17(26)12-3-2-5-24(8-12)14-7-15(21-10-20-14)25-11-19-9-22-25/h4,6-7,9-12H,2-3,5,8H2,1H3,(H,23,26)
InChIKeyZMCGTYVWYXBECU-UHFFFAOYSA-N
XLogP1.76
TPSA115.13 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.46
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Methyl 3-{[(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]amino}-2-thiophenecarboxylate
CID 2768085
methyl 3-(6-(1H-1,2,4-triazol-1-yl)pyridazine-3-carboxamido)thiophene-2-carboxylate
CID 71805169
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
Methyl 3-[[1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carbonyl]amino]thiophene-2-carboxylate
CID 17544409
Methyl 3-(1-{6H,7H,8H,9H,10H-azepino[2,1-H]purin-4-YL}piperidine-3-amido)thiophene-2-carboxylate
CID 20912309
Methyl 3-(1-(6-cyclopropylpyrimidin-4-yl)piperidine-3-carboxamido)thiophene-2-carboxylate
CID 76146861
methyl 3-(1-(6-(1H-pyrazol-1-yl)pyrimidin-4-yl)azetidine-3-carboxamido)thiophene-2-carboxylate
CID 121018284
Methyl 3-({[4-(pyrimidin-2-yl)piperazin-1-yl]acetyl}amino)thiophene-2-carboxylate
CID 36094315
methyl 3-[({[4-(prop-2-en-1-yl)-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]thiophene-2-carboxylate
CID 4917893
Methyl 3-[(1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]thiophene-2-carboxylate
CID 18132663
methyl 3-[[(3R)-3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidine-1-carbonyl]amino]thiophene-2-carboxylate
CID 32520640

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate (CID 72719824) is methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)C1CCCN(c2cc(-n3cncn3)ncn2)C1.
What is the InChIKey of methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is ZMCGTYVWYXBECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O3S/c1-28-18(27)16-13(4-6-29-16)23-17(26)12-3-2-5-24(8-12)14-7-15(21-10-20-14)25-11-19-9-22-25/h4,6-7,9-12H,2-3,5,8H2,1H3,(H,23,26).
What are the key properties of methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 413.46 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-3-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 72719824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).