N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide

C28H31F2N5O3S — CID 163502710

IUPACN-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(CC(=O)NC2=CC(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)=CCN2)CC1
InChIInChI=1S/C28H31F2N5O3S/c1-35-12-9-19(10-13-35)15-26(36)33-25-17-22(8-11-31-25)38-24-7-6-21(16-23(24)30)32-28(39)34-27(37)14-18-2-4-20(29)5-3-18/h2-8,16-17,19,31H,9-15H2,1H3,(H,33,36)(H2,32,34,37,39)
InChIKeyCWBYCXRYBRXIKC-UHFFFAOYSA-N
MW555.65 g/mol
LogP3.58
Rot. Bonds8

About N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide

N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide (PubChem CID 163502710) has the molecular formula C28H31F2N5O3S and a molecular weight of 555.65 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide
PubChem CID163502710
Molecular FormulaC28H31F2N5O3S
Molecular Weight555.65 g/mol
Exact Mass555.21
IUPAC NameN-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide
SMILESCN1CCC(CC(=O)NC2=CC(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)=CCN2)CC1
InChIInChI=1S/C28H31F2N5O3S/c1-35-12-9-19(10-13-35)15-26(36)33-25-17-22(8-11-31-25)38-24-7-6-21(16-23(24)30)32-28(39)34-27(37)14-18-2-4-20(29)5-3-18/h2-8,16-17,19,31H,9-15H2,1H3,(H,33,36)(H2,32,34,37,39)
InChIKeyCWBYCXRYBRXIKC-UHFFFAOYSA-N
XLogP3.58
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[ethyl(phenyl)carbamothioyl]-2-(4-methoxyphenyl)acetamide
CID 833540
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-ethoxyphenyl)thiourea
CID 16193640
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(4-methoxy-phenyl)-thiourea
CID 10045515
N-[(4-methoxyphenyl)carbamothioyl]-2-phenylacetamide
CID 884904
US10265310, Example 54
CID 134347548
Piperidine-1,4-dicarboxylic acid 1-benzylamide 4-[(4-ethoxy-phenyl)-amide]
CID 651743
4-(4-Methyl-benzoyl)-piperidine-1-carbothioic acid (4-methoxy-phenyl)-amide
CID 1438220
4-(4-Methoxy-benzoyl)-piperidine-1-carbothioic acid (4-ethoxy-phenyl)-amide
CID 1438229
Cyclohexanecarboxylic acid [1-(4-ethoxy-phenylthiocarbamoyl)-piperidin-4-yl]-amide
CID 3218683
Piperidine-1,3-dicarboxylic acid 1-benzylamide 3-[(4-ethoxy-phenyl)-amide]
CID 3222843
5-Benzyl-3-(4-methoxyphenyl)-2-thioxotetrahydro-4H-imidazol-4-one
CID 4003720
Piperidine-1,3-dicarboxylic acid 1-[(4-methoxy-phenyl)-amide] 3-(phenethyl-amide)
CID 24761903

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide (CID 163502710) is N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide is CN1CCC(CC(=O)NC2=CC(Oc3ccc(NC(=S)NC(=O)Cc4ccc(F)cc4)cc3F)=CCN2)CC1.
What is the InChIKey of N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is CWBYCXRYBRXIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O3S/c1-35-12-9-19(10-13-35)15-26(36)33-25-17-22(8-11-31-25)38-24-7-6-21(16-23(24)30)32-28(39)34-27(37)14-18-2-4-20(29)5-3-18/h2-8,16-17,19,31H,9-15H2,1H3,(H,33,36)(H2,32,34,37,39).
What are the key properties of N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide?
N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 555.65 g/mol, XLogP of 3.58, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[[2-(4-fluorophenyl)acetyl]carbamothioylamino]phenoxy]-1,2-dihydropyridin-6-yl]-2-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 163502710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).