6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one

C26H29N5O3S — CID 137106186

IUPAC6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nnc(Cc3csc(C)n3)o2)c(O)c1-c1cccc(N2CCCC2)c1
InChIInChI=1S/C26H29N5O3S/c1-3-4-10-20-22(17-8-7-9-19(13-17)31-11-5-6-12-31)24(32)23(25(33)28-20)26-30-29-21(34-26)14-18-15-35-16(2)27-18/h7-9,13,15H,3-6,10-12,14H2,1-2H3,(H2,28,32,33)
InChIKeyYMPPSIYZZKVKDW-UHFFFAOYSA-N
MW491.62 g/mol
LogP5.10
Rot. Bonds8

About 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one

6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one (PubChem CID 137106186) has the molecular formula C26H29N5O3S and a molecular weight of 491.62 g/mol. Its IUPAC name is 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one.

Molecular Properties

Compound Name6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one
PubChem CID137106186
Molecular FormulaC26H29N5O3S
Molecular Weight491.62 g/mol
Exact Mass491.20
IUPAC Name6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one
SMILESCCCCc1[nH]c(=O)c(-c2nnc(Cc3csc(C)n3)o2)c(O)c1-c1cccc(N2CCCC2)c1
InChIInChI=1S/C26H29N5O3S/c1-3-4-10-20-22(17-8-7-9-19(13-17)31-11-5-6-12-31)24(32)23(25(33)28-20)26-30-29-21(34-26)14-18-15-35-16(2)27-18/h7-9,13,15H,3-6,10-12,14H2,1-2H3,(H2,28,32,33)
InChIKeyYMPPSIYZZKVKDW-UHFFFAOYSA-N
XLogP5.10
TPSA108.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.62
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-butyl-3-[5-[(4-chlorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dichlorophenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106196
3-[5-(1,2-benzoxazol-3-ylmethyl)-1,3,4-oxadiazol-2-yl]-6-butyl-5-(2,6-dimethylphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106255
6-butyl-5-(2,6-dimethoxyphenyl)-3-[5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-4-hydroxy-1H-pyridin-2-one
CID 137106140
6-butyl-3-[5-[(4-chloro-2-fluorophenyl)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106302
6-butyl-5-(2,6-dimethoxyphenyl)-3-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-hydroxy-1H-pyridin-2-one;1-methylpyrrolidine-2,4-dione
CID 145200678
3-[[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]methyl]-1,3-oxazolidin-2-one
CID 137106288
2-butyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-5-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]pyrimidin-4-one
CID 137359463
6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-3-[5-[(2-methoxyethylamino)methyl]-1,3,4-oxadiazol-2-yl]-1H-pyridin-2-one
CID 137304670
6-butyl-3-[5-[(4-chlorophenoxy)methyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106228
6-butyl-3-[5-[2-(4-chlorophenyl)-2-methylpropyl]-1,3,4-oxadiazol-2-yl]-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one
CID 137106225
N-[[5-[6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-2-oxo-1H-pyridin-3-yl]-1,3,4-oxadiazol-2-yl]methyl]-N-methylpyridine-3-carboxamide
CID 137106193
2-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7810373

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one?
The IUPAC name of 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one (CID 137106186) is 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one.
What is the SMILES notation for 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one?
The canonical SMILES for 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one is CCCCc1[nH]c(=O)c(-c2nnc(Cc3csc(C)n3)o2)c(O)c1-c1cccc(N2CCCC2)c1.
What is the InChIKey of 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one?
The InChIKey is YMPPSIYZZKVKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3S/c1-3-4-10-20-22(17-8-7-9-19(13-17)31-11-5-6-12-31)24(32)23(25(33)28-20)26-30-29-21(34-26)14-18-15-35-16(2)27-18/h7-9,13,15H,3-6,10-12,14H2,1-2H3,(H2,28,32,33).
What are the key properties of 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one?
6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one has a molecular weight of 491.62 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-hydroxy-3-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3,4-oxadiazol-2-yl]-5-(3-pyrrolidin-1-ylphenyl)-1H-pyridin-2-one is sourced from PubChem (CID 137106186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).