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

C18H23FN4OS — CID 95786845

IUPAC(2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)[C@H]2CCCN2Cc2ccc(F)cc2)s1
InChIInChI=1S/C18H23FN4OS/c1-18(2,3)16-21-22-17(25-16)20-15(24)14-5-4-10-23(14)11-12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,22,24)/t14-/m1/s1
InChIKeyAHCSODAKBVMGAV-CQSZACIVSA-N
MW362.47 g/mol
LogP3.58
Rot. Bonds4

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

(2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 95786845) has the molecular formula C18H23FN4OS and a molecular weight of 362.47 g/mol. Its IUPAC name is (2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID95786845
Molecular FormulaC18H23FN4OS
Molecular Weight362.47 g/mol
Exact Mass362.16
IUPAC Name(2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1nnc(NC(=O)[C@H]2CCCN2Cc2ccc(F)cc2)s1
InChIInChI=1S/C18H23FN4OS/c1-18(2,3)16-21-22-17(25-16)20-15(24)14-5-4-10-23(14)11-12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,22,24)/t14-/m1/s1
InChIKeyAHCSODAKBVMGAV-CQSZACIVSA-N
XLogP3.58
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-propylpyrrolidine-2-carboxamide
CID 67953357
1-[(4-fluorophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 47377078
(2S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-cyclobutylpyrrolidine-2-carboxamide
CID 67953352
(2S)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 67953358
1-[(4-fluorophenyl)methyl]-N-(3-methyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 136512095
1-[(4-fluorophenyl)methyl]-N-pyridin-3-ylpyrrolidine-2-carboxamide
CID 136512014
3-[[(2S)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
CID 125118795
1-[(4-fluorophenyl)methyl]-N-(4-methoxy-3-pyridinyl)pyrrolidine-2-carboxamide
CID 71982296
(2R)-1-[(4-fluorophenyl)methyl]-N-[3-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolidine-2-carboxamide
CID 95786825
1-[(4-fluorophenyl)methyl]-N-[(1-hydroxycyclopentyl)methyl]pyrrolidine-2-carboxamide
CID 111593130
N-[2-(aminomethyl)cyclopentyl]-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide;dihydrochloride
CID 119602179
1-[(4-fluorophenyl)methyl]-N-[4-[2-(2-hydroxyethylamino)-2-oxoethyl]phenyl]pyrrolidine-2-carboxamide
CID 71857174

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide (CID 95786845) is (2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is CC(C)(C)c1nnc(NC(=O)[C@H]2CCCN2Cc2ccc(F)cc2)s1.
What is the InChIKey of (2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is AHCSODAKBVMGAV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23FN4OS/c1-18(2,3)16-21-22-17(25-16)20-15(24)14-5-4-10-23(14)11-12-6-8-13(19)9-7-12/h6-9,14H,4-5,10-11H2,1-3H3,(H,20,22,24)/t14-/m1/s1.
What are the key properties of (2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide?
(2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 362.47 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-1-[(4-fluorophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 95786845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).