N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide

C24H25FN4O2S — CID 156652761

IUPACN-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide
SMILESCCNSc1ccc(NC(=O)C(Cc2cccnc2)N(C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-3-27-32-21-12-10-20(11-13-21)28-23(30)22(15-17-5-4-14-26-16-17)29(2)24(31)18-6-8-19(25)9-7-18/h4-14,16,22,27H,3,15H2,1-2H3,(H,28,30)
InChIKeyDUKOGBVQPXSYDC-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.16
Rot. Bonds9

About N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide

N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide (PubChem CID 156652761) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide
PubChem CID156652761
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC NameN-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide
SMILESCCNSc1ccc(NC(=O)C(Cc2cccnc2)N(C)C(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-3-27-32-21-12-10-20(11-13-21)28-23(30)22(15-17-5-4-14-26-16-17)29(2)24(31)18-6-8-19(25)9-7-18/h4-14,16,22,27H,3,15H2,1-2H3,(H,28,30)
InChIKeyDUKOGBVQPXSYDC-UHFFFAOYSA-N
XLogP4.16
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[4-(tert-butylamino)sulfanylanilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluorobenzamide
CID 146544916
N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167613195
5-ethyl-1-methylpyrazole;4-fluoro-N-methyl-N-[(2S)-1-(4-methylanilino)-1-oxo-3-phenylpropan-2-yl]benzamide;molecular hydrogen
CID 165122209
4-N-(4-fluorophenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,4-dicarboxamide
CID 109047677
(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
(2S)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide
CID 79024068
4-fluoro-N-[4-[(1R)-1-(pyridin-3-ylmethylamino)ethyl]phenyl]benzamide
CID 94535067
1-(4-fluorophenyl)-2-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
CID 62051227
N,N-diethyl-4-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 52541173
(2R)-2-amino-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]propanamide
CID 78973407
3-[(4-fluorobenzoyl)-(pyridin-3-ylmethyl)amino]propanoic acid
CID 82324870

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide (CID 156652761) is N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide is CCNSc1ccc(NC(=O)C(Cc2cccnc2)N(C)C(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide?
The InChIKey is DUKOGBVQPXSYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-3-27-32-21-12-10-20(11-13-21)28-23(30)22(15-17-5-4-14-26-16-17)29(2)24(31)18-6-8-19(25)9-7-18/h4-14,16,22,27H,3,15H2,1-2H3,(H,28,30).
What are the key properties of N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide?
N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide has a molecular weight of 452.56 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(ethylaminosulfanyl)anilino]-1-oxo-3-pyridin-3-ylpropan-2-yl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 156652761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).