4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide

C23H28FN5O3S — CID 165122267

IUPAC4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
SMILESO=C(NC(CC1CCNCC1)C(=O)Nc1ccc(SNC2COC2)nc1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN5O3S/c24-17-3-1-16(2-4-17)22(30)28-20(11-15-7-9-25-10-8-15)23(31)27-18-5-6-21(26-12-18)33-29-19-13-32-14-19/h1-6,12,15,19-20,25,29H,7-11,13-14H2,(H,27,31)(H,28,30)
InChIKeySIFCKDPGBFSHTI-UHFFFAOYSA-N
MW473.57 g/mol
LogP2.34
Rot. Bonds9

About 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide

4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide (PubChem CID 165122267) has the molecular formula C23H28FN5O3S and a molecular weight of 473.57 g/mol. Its IUPAC name is 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
PubChem CID165122267
Molecular FormulaC23H28FN5O3S
Molecular Weight473.57 g/mol
Exact Mass473.19
IUPAC Name4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
SMILESO=C(NC(CC1CCNCC1)C(=O)Nc1ccc(SNC2COC2)nc1)c1ccc(F)cc1
InChIInChI=1S/C23H28FN5O3S/c24-17-3-1-16(2-4-17)22(30)28-20(11-15-7-9-25-10-8-15)23(31)27-18-5-6-21(26-12-18)33-29-19-13-32-14-19/h1-6,12,15,19-20,25,29H,7-11,13-14H2,(H,27,31)(H,28,30)
InChIKeySIFCKDPGBFSHTI-UHFFFAOYSA-N
XLogP2.34
TPSA104.38 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.57
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[(2S)-1-[[6-(oxetan-3-ylsulfamoyl)-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide
CID 176733565
N-[1-[4-(tert-butylsulfamoyl)anilino]-1-oxo-3-piperidin-4-ylpropan-2-yl]-4-fluorobenzamide
CID 174206735
4-fluoro-N-[(2S)-3-(1-methylpiperidin-4-yl)-1-[4-(oxan-4-ylsulfamoyl)anilino]-1-oxopropan-2-yl]benzamide
CID 176733528
4-fluoro-N-[(2S)-1-[4-[(4-hydroxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 165122442
N-[(2S)-1-[4-(cyclobutylsulfamoyl)-3-methoxyanilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]-4-fluorobenzamide
CID 165122341
4-fluoro-N-[(2S)-1-[4-[(4-methoxy-2-methylbutan-2-yl)sulfamoyl]anilino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 176733540
4-fluoro-N-[(2S)-1-[[5-methoxy-6-[(1-methylpiperidin-4-yl)sulfamoyl]-3-pyridinyl]amino]-3-(oxan-4-yl)-1-oxopropan-2-yl]benzamide
CID 165122017
4-fluoro-N-[(2S)-1-[4-[(1-hydroxy-2-methylpropan-2-yl)sulfamoyl]anilino]-3-(1-methylpiperidin-4-yl)-1-oxopropan-2-yl]benzamide
CID 176733551
4-fluoro-N-[2-(2-methylpropylamino)-2-oxo-1-piperidin-4-ylethyl]benzamide
CID 24714532
N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(piperidin-4-ylmethyl)benzamide
CID 12050154
5-fluoro-N-[(2S)-3-(oxan-4-yl)-1-oxo-1-[4-[(1,1,1-trifluoro-2-methylpropan-2-yl)sulfamoyl]anilino]propan-2-yl]pyridine-2-carboxamide
CID 176733580
N-[3-cyclopentyl-1-(oxetan-3-ylamino)-1-oxopropan-2-yl]-3-[(3-fluoro-4-pyridinyl)amino]benzamide
CID 178157914

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide (CID 165122267) is 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide is O=C(NC(CC1CCNCC1)C(=O)Nc1ccc(SNC2COC2)nc1)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
The InChIKey is SIFCKDPGBFSHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c24-17-3-1-16(2-4-17)22(30)28-20(11-15-7-9-25-10-8-15)23(31)27-18-5-6-21(26-12-18)33-29-19-13-32-14-19/h1-6,12,15,19-20,25,29H,7-11,13-14H2,(H,27,31)(H,28,30).
What are the key properties of 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide?
4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide has a molecular weight of 473.57 g/mol, XLogP of 2.34, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-[[6-(oxetan-3-ylamino)sulfanyl-3-pyridinyl]amino]-1-oxo-3-piperidin-4-ylpropan-2-yl]benzamide is sourced from PubChem (CID 165122267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).