N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

C24H26FN5O3S — CID 41020078

IUPACN-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCC[C@@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C24H26FN5O3S/c1-4-20(23(33)27-17-9-7-8-16(14-17)15(2)31)34-24-29-28-21(30(24)3)12-13-26-22(32)18-10-5-6-11-19(18)25/h5-11,14,20H,4,12-13H2,1-3H3,(H,26,32)(H,27,33)/t20-/m1/s1
InChIKeyNTCZDQDFUKERSD-HXUWFJFHSA-N
MW483.57 g/mol
LogP3.64
Rot. Bonds10

About N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide

N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (PubChem CID 41020078) has the molecular formula C24H26FN5O3S and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
PubChem CID41020078
Molecular FormulaC24H26FN5O3S
Molecular Weight483.57 g/mol
Exact Mass483.17
IUPAC NameN-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
SMILESCC[C@@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1
InChIInChI=1S/C24H26FN5O3S/c1-4-20(23(33)27-17-9-7-8-16(14-17)15(2)31)34-24-29-28-21(30(24)3)12-13-26-22(32)18-10-5-6-11-19(18)25/h5-11,14,20H,4,12-13H2,1-3H3,(H,26,32)(H,27,33)/t20-/m1/s1
InChIKeyNTCZDQDFUKERSD-HXUWFJFHSA-N
XLogP3.64
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-chloro-N-[2-[5-[(2S)-1-(2-fluoroanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40932579
N-[[5-[(2R)-1-(2,3-dimethylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 40932552
3-[2-[[5-(benzenesulfonylmethyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butanoylamino]benzoic acid
CID 23406283
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylbutanamide
CID 2982082
2-fluoro-N-[2-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4555019
2-fluoro-N-[2-[4-methyl-5-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4543402
N-(4-acetylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 2941327
3-fluoro-N-[2-[4-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-3-yl]ethyl]benzamide
CID 26335912
ethyl 2-[5-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetate
CID 9387448
N-[[5-[1-(cyclopentylamino)-1-oxobutan-2-yl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 17019601
2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41133869
2-fluoro-N-[(1R)-1-[4-methyl-5-[(2R)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41133872

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The IUPAC name of N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide (CID 41020078) is N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is CC[C@@H](Sc1nnc(CCNC(=O)c2ccccc2F)n1C)C(=O)Nc1cccc(C(C)=O)c1.
What is the InChIKey of N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
The InChIKey is NTCZDQDFUKERSD-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H26FN5O3S/c1-4-20(23(33)27-17-9-7-8-16(14-17)15(2)31)34-24-29-28-21(30(24)3)12-13-26-22(32)18-10-5-6-11-19(18)25/h5-11,14,20H,4,12-13H2,1-3H3,(H,26,32)(H,27,33)/t20-/m1/s1.
What are the key properties of N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide?
N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide has a molecular weight of 483.57 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2R)-1-(3-acetylanilino)-1-oxobutan-2-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide is sourced from PubChem (CID 41020078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).