(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide

C20H18ClFN4OS — CID 7249412

IUPAC(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@H]1CCCN1c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C20H18ClFN4OS/c21-14-5-3-13(4-6-14)12-18-24-20(28-25-18)26-11-1-2-17(26)19(27)23-16-9-7-15(22)8-10-16/h3-10,17H,1-2,11-12H2,(H,23,27)/t17-/m1/s1
InChIKeyYVKXZKOKSPSVCY-QGZVFWFLSA-N
MW416.91 g/mol
LogP4.53
Rot. Bonds5

About (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide

(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide (PubChem CID 7249412) has the molecular formula C20H18ClFN4OS and a molecular weight of 416.91 g/mol. Its IUPAC name is (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
PubChem CID7249412
Molecular FormulaC20H18ClFN4OS
Molecular Weight416.91 g/mol
Exact Mass416.09
IUPAC Name(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(F)cc1)[C@H]1CCCN1c1nc(Cc2ccc(Cl)cc2)ns1
InChIInChI=1S/C20H18ClFN4OS/c21-14-5-3-13(4-6-14)12-18-24-20(28-25-18)26-11-1-2-17(26)19(27)23-16-9-7-15(22)8-10-16/h3-10,17H,1-2,11-12H2,(H,23,27)/t17-/m1/s1
InChIKeyYVKXZKOKSPSVCY-QGZVFWFLSA-N
XLogP4.53
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(4-methylphenyl)-1-[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 7361583
(2R)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-[(2R)-3-methylbutan-2-yl]pyrrolidine-2-carboxamide
CID 7283465
N-butyl-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidine-2-carboxamide
CID 4611709
(2S)-1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-(2-fluorophenyl)pyrrolidine-2-carboxamide
CID 7215393
(3R)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide
CID 7288052
(3S)-N-(4-fluorophenyl)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperidine-3-carboxamide
CID 7288049
1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 3279163
1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 42775734
1-(3-benzyl-1,2,4-thiadiazol-5-yl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 42775758
3,4-dihydro-1H-isoquinolin-2-yl-[(2S)-1-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]methanone
CID 7397548
1-(4-chlorophenyl)-3-[2-[4-[3-[(4-fluorophenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]ethyl]urea
CID 3943604
[1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 4041273

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide (CID 7249412) is (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccc(F)cc1)[C@H]1CCCN1c1nc(Cc2ccc(Cl)cc2)ns1.
What is the InChIKey of (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide?
The InChIKey is YVKXZKOKSPSVCY-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18ClFN4OS/c21-14-5-3-13(4-6-14)12-18-24-20(28-25-18)26-11-1-2-17(26)19(27)23-16-9-7-15(22)8-10-16/h3-10,17H,1-2,11-12H2,(H,23,27)/t17-/m1/s1.
What are the key properties of (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide?
(2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide has a molecular weight of 416.91 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-[(4-chlorophenyl)methyl]-1,2,4-thiadiazol-5-yl]-N-(4-fluorophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 7249412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).