methyl 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

C28H32N8O4S — CID 121347846

IUPACmethyl 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
SMILESCOC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C28H32N8O4S/c1-28(2,3)40-27(38)36-11-7-10-20(16-36)31-23-21(24-33-34-25(41-24)26(37)39-5)14-29-22(32-23)18-9-6-8-17(12-18)19-13-30-35(4)15-19/h6,8-9,12-15,20H,7,10-11,16H2,1-5H3,(H,29,31,32)
InChIKeyVIUQOEWSUBEFCC-UHFFFAOYSA-N
MW576.68 g/mol
LogP4.66
Rot. Bonds6

About methyl 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

methyl 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 121347846) has the molecular formula C28H32N8O4S and a molecular weight of 576.68 g/mol. Its IUPAC name is methyl 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 Namemethyl 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 CID121347846
Molecular FormulaC28H32N8O4S
Molecular Weight576.68 g/mol
Exact Mass576.23
IUPAC Namemethyl 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
SMILESCOC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C28H32N8O4S/c1-28(2,3)40-27(38)36-11-7-10-20(16-36)31-23-21(24-33-34-25(41-24)26(37)39-5)14-29-22(32-23)18-9-6-8-17(12-18)19-13-30-35(4)15-19/h6,8-9,12-15,20H,7,10-11,16H2,1-5H3,(H,29,31,32)
InChIKeyVIUQOEWSUBEFCC-UHFFFAOYSA-N
XLogP4.66
TPSA137.25 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.68
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze methyl 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 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 methyl 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 121347846) is methyl 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 methyl 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 methyl 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 COC(=O)c1nnc(-c2cnc(-c3cccc(-c4cnn(C)c4)c3)nc2NC2CCCN(C(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of methyl 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 VIUQOEWSUBEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O4S/c1-28(2,3)40-27(38)36-11-7-10-20(16-36)31-23-21(24-33-34-25(41-24)26(37)39-5)14-29-22(32-23)18-9-6-8-17(12-18)19-13-30-35(4)15-19/h6,8-9,12-15,20H,7,10-11,16H2,1-5H3,(H,29,31,32).
What are the key properties of methyl 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?
methyl 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 576.68 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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 121347846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).