N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

C18H20N6O3S — CID 97074896

IUPACN-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CN3CCC[C@H]3c3nnc(C)o3)s2)cc1
InChIInChI=1S/C18H20N6O3S/c1-11-20-22-17(27-11)14-4-3-9-24(14)10-15-21-23-18(28-15)16(25)19-12-5-7-13(26-2)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3,(H,19,25)/t14-/m0/s1
InChIKeyRIKDBAKPUSEMBA-AWEZNQCLSA-N
MW400.46 g/mol
LogP2.83
Rot. Bonds6

About N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 97074896) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID97074896
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC NameN-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCOc1ccc(NC(=O)c2nnc(CN3CCC[C@H]3c3nnc(C)o3)s2)cc1
InChIInChI=1S/C18H20N6O3S/c1-11-20-22-17(27-11)14-4-3-9-24(14)10-15-21-23-18(28-15)16(25)19-12-5-7-13(26-2)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3,(H,19,25)/t14-/m0/s1
InChIKeyRIKDBAKPUSEMBA-AWEZNQCLSA-N
XLogP2.83
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-fluorophenyl)-5-[[2-(4-methoxyphenyl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 43052579
5-[[2-[2-(furan-2-yl)-2-oxoethyl]pyrrolidin-1-yl]methyl]-N-(4-methoxyphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 71853289
N-(4-methoxyphenyl)-5-[(5-methyl-2-propan-2-ylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86966606
N-(4-methoxyphenyl)-5-[(4-propylazepan-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 48941287
N-(4-chlorophenyl)-5-[(2-phenylpyrrolidin-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 18137854
5-[1-(4-methoxybenzoyl)pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 53072240
5-[(2S)-1-[2-(4-methoxyphenyl)acetyl]pyrrolidin-2-yl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 95070285
N-(4-methoxyphenyl)-5-[[3-(phenoxymethyl)piperidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 86972198
N-(4-fluorophenyl)-5-[1-[(4-methoxyphenyl)carbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 53072447
tert-butyl N-[1-[[5-[(4-methoxyphenyl)carbamoyl]-1,3,4-thiadiazol-2-yl]methyl]piperidin-4-yl]carbamate
CID 55842814
N-(4-methoxyphenyl)-5-[(2-methyl-2,3-dihydroindol-1-yl)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 55554564
N-(4-fluorophenyl)-5-[(2S)-1-(4-methoxybenzoyl)pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070214

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 97074896) is N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is COc1ccc(NC(=O)c2nnc(CN3CCC[C@H]3c3nnc(C)o3)s2)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is RIKDBAKPUSEMBA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6O3S/c1-11-20-22-17(27-11)14-4-3-9-24(14)10-15-21-23-18(28-15)16(25)19-12-5-7-13(26-2)8-6-12/h5-8,14H,3-4,9-10H2,1-2H3,(H,19,25)/t14-/m0/s1.
What are the key properties of N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-5-[[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)pyrrolidin-1-yl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 97074896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).