N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

C24H26FN5O3S — CID 42371846

IUPACN-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C
InChIInChI=1S/C24H26FN5O3S/c1-16(26-23(32)17-5-9-19(10-6-17)30-13-3-4-21(30)31)22-27-28-24(29(22)2)34-15-14-33-20-11-7-18(25)8-12-20/h5-12,16H,3-4,13-15H2,1-2H3,(H,26,32)/t16-/m1/s1
InChIKeyFWJJSLUQUPIPGV-MRXNPFEDSA-N
MW483.57 g/mol
LogP3.74
Rot. Bonds9

About N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide

N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide (PubChem CID 42371846) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
PubChem CID42371846
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC NameN-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
SMILESC[C@@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C
InChIInChI=1S/C24H26FN5O3S/c1-16(26-23(32)17-5-9-19(10-6-17)30-13-3-4-21(30)31)22-27-28-24(29(22)2)34-15-14-33-20-11-7-18(25)8-12-20/h5-12,16H,3-4,13-15H2,1-2H3,(H,26,32)/t16-/m1/s1
InChIKeyFWJJSLUQUPIPGV-MRXNPFEDSA-N
XLogP3.74
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 45184325
N-[(1S)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-phenylbenzamide
CID 42482783
N-[1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 45247941
N-[1-(5-ethylsulfanyl-4-methyl-1,2,4-triazol-3-yl)ethyl]-4-methoxybenzamide
CID 45167412
4-(2-oxopyrrolidin-1-yl)-N-propan-2-ylbenzamide
CID 6621975
N-[4-(4-fluorophenoxy)butyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 32644603
N-[1-[5-[2-(4-methoxyphenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 2966450
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440
N-[1-[5-(2-anilino-2-oxoethyl)sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-fluorobenzamide
CID 2979120
N-[(1R)-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126146100
N-[(1R)-1-[4-ethyl-5-(2-phenoxyethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41019597
4-(2-oxopiperidin-1-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51248036

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide (CID 42371846) is N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide is C[C@@H](NC(=O)c1ccc(N2CCCC2=O)cc1)c1nnc(SCCOc2ccc(F)cc2)n1C.
What is the InChIKey of N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
The InChIKey is FWJJSLUQUPIPGV-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-16(26-23(32)17-5-9-19(10-6-17)30-13-3-4-21(30)31)22-27-28-24(29(22)2)34-15-14-33-20-11-7-18(25)8-12-20/h5-12,16H,3-4,13-15H2,1-2H3,(H,26,32)/t16-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide?
N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide has a molecular weight of 483.57 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(4-fluorophenoxy)ethylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 42371846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).