N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide

C25H27FN4O2S — CID 146544916

IUPACN-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)NSc1ccc(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN4O2S/c1-25(2,3)30-33-21-12-10-20(11-13-21)28-24(32)22(15-17-5-4-14-27-16-17)29-23(31)18-6-8-19(26)9-7-18/h4-14,16,22,30H,15H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1
InChIKeyKOQANQMVAMVGNW-QFIPXVFZSA-N
MW466.58 g/mol
LogP4.60
Rot. Bonds8

About N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide

N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide (PubChem CID 146544916) has the molecular formula C25H27FN4O2S and a molecular weight of 466.58 g/mol. Its IUPAC name is N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide
PubChem CID146544916
Molecular FormulaC25H27FN4O2S
Molecular Weight466.58 g/mol
Exact Mass466.18
IUPAC NameN-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide
SMILESCC(C)(C)NSc1ccc(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H27FN4O2S/c1-25(2,3)30-33-21-12-10-20(11-13-21)28-24(32)22(15-17-5-4-14-27-16-17)29-23(31)18-6-8-19(26)9-7-18/h4-14,16,22,30H,15H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1
InChIKeyKOQANQMVAMVGNW-QFIPXVFZSA-N
XLogP4.60
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoyl]amino]benzoic acid
CID 175395581
N-[(2S)-1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 142474792
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzamide
CID 146544712
N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide
CID 156652761
4-fluoro-N-[4-[(1R)-1-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 94535067
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
N-[(2S)-1-[4-(2,2-dimethylpropylsulfonyl)anilino]-1-oxo-3-pyridin-2-ylpropan-2-yl]-4-fluorobenzamide
CID 157168063
N-[1-(4-tert-butylsulfinamoylanilino)-1-oxo-3-phenylpropan-2-yl]-5-fluoropyridine-2-carboxamide
CID 156652880
N-[1-[4-(tert-butylsulfamoyl)anilino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 146503462
(2S)-N-(4-benzylsulfanylphenyl)-2-(pyridin-3-ylmethyl)butanamide
CID 167600345
4-[[(2R)-4-(4-fluorophenyl)-4-oxo-2-(pyridin-3-ylmethyl)butanoyl]amino]benzenesulfonyl chloride
CID 167571775
N-[1-oxo-3-phenyl-1-(pyridin-3-ylmethylamino)propan-2-yl]benzamide
CID 2972339

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide?
The IUPAC name of N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide (CID 146544916) is N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide is CC(C)(C)NSc1ccc(NC(=O)[C@H](Cc2cccnc2)NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide?
The InChIKey is KOQANQMVAMVGNW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H27FN4O2S/c1-25(2,3)30-33-21-12-10-20(11-13-21)28-24(32)22(15-17-5-4-14-27-16-17)29-23(31)18-6-8-19(26)9-7-18/h4-14,16,22,30H,15H2,1-3H3,(H,28,32)(H,29,31)/t22-/m0/s1.
What are the key properties of N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide?
N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide has a molecular weight of 466.58 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide is sourced from PubChem (CID 146544916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).