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

C22H21FN4O3S — CID 53072137

IUPACN-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCCC2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C22H21FN4O3S/c1-30-17-9-7-14(8-10-17)12-19(28)27-11-3-6-18(27)21-25-26-22(31-21)20(29)24-16-5-2-4-15(23)13-16/h2,4-5,7-10,13,18H,3,6,11-12H2,1H3,(H,24,29)
InChIKeyMWURLCKLZMEGAY-UHFFFAOYSA-N
MW440.50 g/mol
LogP3.84
Rot. Bonds6

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

N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 53072137) has the molecular formula C22H21FN4O3S and a molecular weight of 440.50 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID53072137
Molecular FormulaC22H21FN4O3S
Molecular Weight440.50 g/mol
Exact Mass440.13
IUPAC NameN-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(CC(=O)N2CCCC2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1
InChIInChI=1S/C22H21FN4O3S/c1-30-17-9-7-14(8-10-17)12-19(28)27-11-3-6-18(27)21-25-26-22(31-21)20(29)24-16-5-2-4-15(23)13-16/h2,4-5,7-10,13,18H,3,6,11-12H2,1H3,(H,24,29)
InChIKeyMWURLCKLZMEGAY-UHFFFAOYSA-N
XLogP3.84
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072318
5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070285
N-(3-fluorophenyl)-5-[1-(2-thiophen-2-ylacetyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072154
N-(3-fluorophenyl)-5-[1-(3-phenylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072149
N-(3-fluorophenyl)-5-[1-(3-methylbutanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072148
N-(3-fluorophenyl)-5-[1-(2-methylpropanoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072160
5-[1-(4-ethoxybenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072150
N-(3-fluorophenyl)-5-[(2R)-1-(3,4,5-trimethoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070113
N-(3-fluorophenyl)-5-[1-[(2-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072354
5-[1-(4-fluorobenzoyl)pyrrolidin-2-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072161
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
N-(3-fluorophenyl)-5-[(2R)-1-[(4-methylphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070543

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide (CID 53072137) is N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(CC(=O)N2CCCC2c2nnc(C(=O)Nc3cccc(F)c3)s2)cc1.
What is the InChIKey of N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is MWURLCKLZMEGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3S/c1-30-17-9-7-14(8-10-17)12-19(28)27-11-3-6-18(27)21-25-26-22(31-21)20(29)24-16-5-2-4-15(23)13-16/h2,4-5,7-10,13,18H,3,6,11-12H2,1H3,(H,24,29).
What are the key properties of N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-[1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 53072137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).