N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide

C18H23FN6O2S — CID 75177585

About N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 75177585) has the molecular formula C18H23FN6O2S and a molecular weight of 406.49 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 75177585
• Molecular Formula: C18H23FN6O2S
• Molecular Weight: 406.49 g/mol
• Exact Mass: 406.16
• IUPAC Name: N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC1NNCC1CNC(=O)CCCc1nnc(C(=O)Nc2cccc(F)c2)s1
• InChI: InChI=1S/C18H23FN6O2S/c1-11-12(10-21-23-11)9-20-15(26)6-3-7-16-24-25-18(28-16)17(27)22-14-5-2-4-13(19)8-14/h2,4-5,8,11-12,21,23H,3,6-7,9-10H2,1H3,(H,20,26)(H,22,27)
• InChIKey: XJJSDPJNMIMUFR-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 108.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.49
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide (CID 75177585) is N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide is CC1NNCC1CNC(=O)CCCc1nnc(C(=O)Nc2cccc(F)c2)s1.

What is the InChIKey of N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is XJJSDPJNMIMUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O2S/c1-11-12(10-21-23-11)9-20-15(26)6-3-7-16-24-25-18(28-16)17(27)22-14-5-2-4-13(19)8-14/h2,4-5,8,11-12,21,23H,3,6-7,9-10H2,1H3,(H,20,26)(H,22,27).

What are the key properties of N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide?

N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 406.49 g/mol, XLogP of 1.48, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-fluorophenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 75177585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).