ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate

C29H34N8O4S — CID 121347819

IUPACethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C29H34N8O4S/c1-6-40-27(38)26-35-34-25(42-26)22-15-30-23(19-10-7-9-18(13-19)20-14-31-36(5)16-20)33-24(22)32-21-11-8-12-37(17-21)28(39)41-29(2,3)4/h7,9-10,13-16,21H,6,8,11-12,17H2,1-5H3,(H,30,32,33)
InChIKeyWTBKEDZNKMZIKT-UHFFFAOYSA-N
MW590.71 g/mol
LogP5.05
Rot. Bonds7

About ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate

ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate (PubChem CID 121347819) has the molecular formula C29H34N8O4S and a molecular weight of 590.71 g/mol. Its IUPAC name is ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
PubChem CID121347819
Molecular FormulaC29H34N8O4S
Molecular Weight590.71 g/mol
Exact Mass590.24
IUPAC Nameethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate
SMILESCCOC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C29H34N8O4S/c1-6-40-27(38)26-35-34-25(42-26)22-15-30-23(19-10-7-9-18(13-19)20-14-31-36(5)16-20)33-24(22)32-21-11-8-12-37(17-21)28(39)41-29(2,3)4/h7,9-10,13-16,21H,6,8,11-12,17H2,1-5H3,(H,30,32,33)
InChIKeyWTBKEDZNKMZIKT-UHFFFAOYSA-N
XLogP5.05
TPSA137.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500590.71
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate (CID 121347819) is ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate is CCOC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCN(C(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is WTBKEDZNKMZIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O4S/c1-6-40-27(38)26-35-34-25(42-26)22-15-30-23(19-10-7-9-18(13-19)20-14-31-36(5)16-20)33-24(22)32-21-11-8-12-37(17-21)28(39)41-29(2,3)4/h7,9-10,13-16,21H,6,8,11-12,17H2,1-5H3,(H,30,32,33).
What are the key properties of ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate?
ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 590.71 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-5-yl]-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 121347819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).