4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide

C21H24N6OS — CID 46979214

IUPAC4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCCCC2)ncc1C(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C21H24N6OS/c1-15-17(14-22-20(23-15)27-12-6-3-7-13-27)19(28)24-21-26-25-18(29-21)11-10-16-8-4-2-5-9-16/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,24,26,28)
InChIKeyCSUTTXRIFBCGPE-UHFFFAOYSA-N
MW408.53 g/mol
LogP3.66
Rot. Bonds6

About 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide

4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide (PubChem CID 46979214) has the molecular formula C21H24N6OS and a molecular weight of 408.53 g/mol. Its IUPAC name is 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide
PubChem CID46979214
Molecular FormulaC21H24N6OS
Molecular Weight408.53 g/mol
Exact Mass408.17
IUPAC Name4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide
SMILESCc1nc(N2CCCCC2)ncc1C(=O)Nc1nnc(CCc2ccccc2)s1
InChIInChI=1S/C21H24N6OS/c1-15-17(14-22-20(23-15)27-12-6-3-7-13-27)19(28)24-21-26-25-18(29-21)11-10-16-8-4-2-5-9-16/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,24,26,28)
InChIKeyCSUTTXRIFBCGPE-UHFFFAOYSA-N
XLogP3.66
TPSA83.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.53
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-cyclopropyl-N-(5-phenyl-1,3,4-thiadiazol-2-yl)-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329534
6-cyclopropyl-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]-3-(pyrimidin-5-ylamino)pyridine-2-carboxamide
CID 53329531
N-(5-benzyl-1,3,4-thiadiazol-2-yl)pyridine-3-carboxamide
CID 860498
2-[[5-[4-(dimethylamino)phenyl]-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 56658165
N-hydroxy-2-[[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]amino]pyrimidine-5-carboxamide
CID 56678633
2-[[5-(4-aminophenyl)-1,3,4-thiadiazol-2-yl]amino]-N-hydroxypyrimidine-5-carboxamide
CID 56678766
N-hydroxy-2-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pyrimidine-5-carboxamide
CID 56681959
N-(5-benzyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 25627377
US10130619, Example 149
CID 121407482
4-[2-(dimethylamino)pyrimidin-5-yl]-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 166163011
1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide
CID 45167436
2-tert-butyl-N-[5-[(3-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]pyrimidine-5-carboxamide
CID 16676160

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
The IUPAC name of 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide (CID 46979214) is 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
The canonical SMILES for 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide is Cc1nc(N2CCCCC2)ncc1C(=O)Nc1nnc(CCc2ccccc2)s1.
What is the InChIKey of 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
The InChIKey is CSUTTXRIFBCGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6OS/c1-15-17(14-22-20(23-15)27-12-6-3-7-13-27)19(28)24-21-26-25-18(29-21)11-10-16-8-4-2-5-9-16/h2,4-5,8-9,14H,3,6-7,10-13H2,1H3,(H,24,26,28).
What are the key properties of 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide?
4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide has a molecular weight of 408.53 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5-(2-phenylethyl)-1,3,4-thiadiazol-2-yl]-2-piperidin-1-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 46979214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).