N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

C21H20FN5O3S — CID 53072447

IUPACN-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H20FN5O3S/c1-30-16-10-8-15(9-11-16)24-21(29)27-12-2-3-17(27)19-25-26-20(31-19)18(28)23-14-6-4-13(22)5-7-14/h4-11,17H,2-3,12H2,1H3,(H,23,28)(H,24,29)
InChIKeyRKGZSQYGAQWQQA-UHFFFAOYSA-N
MW441.49 g/mol
LogP4.31
Rot. Bonds5

About N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072447) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072447
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC NameN-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1
InChIInChI=1S/C21H20FN5O3S/c1-30-16-10-8-15(9-11-16)24-21(29)27-12-2-3-17(27)19-25-26-20(31-19)18(28)23-14-6-4-13(22)5-7-14/h4-11,17H,2-3,12H2,1H3,(H,23,28)(H,24,29)
InChIKeyRKGZSQYGAQWQQA-UHFFFAOYSA-N
XLogP4.31
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-fluorophenyl)-5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072194
N-(4-fluorophenyl)-5-[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070214
5-[(2R)-1-[(4-ethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070709
N-(3,4-difluorophenyl)-5-[(2S)-1-[(3,5-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95071056
5-[1-(3,5-dimethoxybenzoyl)pyrrolidin-2-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072179
N-(4-fluorophenyl)-5-[(3R)-1-[(4-methoxyphenyl)carbamoyl]piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 92879254
N-(1,3-benzodioxol-5-yl)-5-[(2R)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070959
N-(1,3-benzodioxol-5-yl)-5-[(2S)-1-[(4-fluorophenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070960
5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072240
N-(3,4-difluorophenyl)-5-[1-[(2,4-dimethoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072607
N-phenyl-5-[1-(phenylcarbamoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072507
5-[(2R)-1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070342

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072447) is N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)N2CCCC2c2nnc(C(=O)Nc3ccc(F)cc3)s2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RKGZSQYGAQWQQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-30-16-10-8-15(9-11-16)24-21(29)27-12-2-3-17(27)19-25-26-20(31-19)18(28)23-14-6-4-13(22)5-7-14/h4-11,17H,2-3,12H2,1H3,(H,23,28)(H,24,29).
What are the key properties of N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 4.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).