5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

C23H29FN8O2S — CID 118640573

IUPAC5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(N4CCCCC4)c3)s2)nn1
InChIInChI=1S/C23H29FN8O2S/c1-25-21(33)19-15-32(30-27-19)14-17(24)8-9-20-28-29-23(35-20)22(34)26-13-16-6-5-7-18(12-16)31-10-3-2-4-11-31/h5-7,12,15,17H,2-4,8-11,13-14H2,1H3,(H,25,33)(H,26,34)
InChIKeyDCJHJCHGVXETQI-UHFFFAOYSA-N
MW500.60 g/mol
LogP2.38
Rot. Bonds10

About 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide

5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 118640573) has the molecular formula C23H29FN8O2S and a molecular weight of 500.60 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID118640573
Molecular FormulaC23H29FN8O2S
Molecular Weight500.60 g/mol
Exact Mass500.21
IUPAC Name5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(N4CCCCC4)c3)s2)nn1
InChIInChI=1S/C23H29FN8O2S/c1-25-21(33)19-15-32(30-27-19)14-17(24)8-9-20-28-29-23(35-20)22(34)26-13-16-6-5-7-18(12-16)31-10-3-2-4-11-31/h5-7,12,15,17H,2-4,8-11,13-14H2,1H3,(H,25,33)(H,26,34)
InChIKeyDCJHJCHGVXETQI-UHFFFAOYSA-N
XLogP2.38
TPSA117.93 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

US10344025, Example 7
CID 118627347
US10344025, Example 489
CID 118640142
US10344025, Example 235
CID 118640430
US10344025, Example 234
CID 118640434
US10344025, Example 506
CID 118640453
US10344025, Example 502
CID 118640456
US10344025, Example 507
CID 118640458
US10344025, Example 503
CID 118640466
US10344025, Example 501
CID 118640467
US10344025, Example 508
CID 118640468
US10344025, Example 509
CID 118640470
US10344025, Example 510
CID 118640471

Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 118640573) is 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is CNC(=O)c1cn(CC(F)CCc2nnc(C(=O)NCc3cccc(N4CCCCC4)c3)s2)nn1.
What is the InChIKey of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is DCJHJCHGVXETQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN8O2S/c1-25-21(33)19-15-32(30-27-19)14-17(24)8-9-20-28-29-23(35-20)22(34)26-13-16-6-5-7-18(12-16)31-10-3-2-4-11-31/h5-7,12,15,17H,2-4,8-11,13-14H2,1H3,(H,25,33)(H,26,34).
What are the key properties of 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-(methylcarbamoyl)triazol-1-yl]butyl]-N-[(3-piperidin-1-ylphenyl)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 118640573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).