5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide

C27H35FN2O4S — CID 144850616

IUPAC5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
SMILESCCOc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NSC)cc3C3CC3)C2)c(OCC)c1
InChIInChI=1S/C27H35FN2O4S/c1-4-32-20-11-10-19(25(13-20)33-5-2)16-30-12-6-7-21(17-30)34-26-15-24(28)23(27(31)29-35-3)14-22(26)18-8-9-18/h10-11,13-15,18,21H,4-9,12,16-17H2,1-3H3,(H,29,31)
InChIKeyNVMNUGDTYPLBBY-UHFFFAOYSA-N
MW502.65 g/mol
LogP5.55
Rot. Bonds11

About 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide

5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide (PubChem CID 144850616) has the molecular formula C27H35FN2O4S and a molecular weight of 502.65 g/mol. Its IUPAC name is 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide.

Molecular Properties

Compound Name5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
PubChem CID144850616
Molecular FormulaC27H35FN2O4S
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC Name5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
SMILESCCOc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NSC)cc3C3CC3)C2)c(OCC)c1
InChIInChI=1S/C27H35FN2O4S/c1-4-32-20-11-10-19(25(13-20)33-5-2)16-30-12-6-7-21(17-30)34-26-15-24(28)23(27(31)29-35-3)14-22(26)18-8-9-18/h10-11,13-15,18,21H,4-9,12,16-17H2,1-3H3,(H,29,31)
InChIKeyNVMNUGDTYPLBBY-UHFFFAOYSA-N
XLogP5.55
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide with MolForge

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Launch Full Analysis

Related Compounds

5-cyclopropyl-N-cyclopropylsulfanyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluorobenzamide
CID 144849875
5-cyclopropyl-N-cyclopropylsulfanyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzamide
CID 144849852
N-(azetidin-1-ylsulfanyl)-4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzamide
CID 144849866
5-cyclopropyl-2-fluoro-4-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]oxy-N-methylsulfonylbenzamide
CID 118359652
5-cyclopropyl-4-[(3R)-1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfonylbenzamide
CID 118110681
4-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfanylbenzamide;5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluoro-N-sulfanylbenzamide;ethanol
CID 144850298
5-cyclopropyl-2-fluoro-4-[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]oxybenzoic acid
CID 118353767
4-[(3R)-1-[(2-chlorophenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluorobenzoic acid
CID 118110819
4-[1-[(2-chloro-4-methylphenyl)methyl]piperidin-3-yl]oxy-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 118110695
5-cyclopropyl-2-fluoro-4-[1-[(4-methylphenyl)methyl]piperidin-3-yl]oxybenzoic acid
CID 118353520
5-cyclopropyl-4-[1-(3,5-dichlorobenzoyl)piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide
CID 144850342
5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144849863

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide?
The IUPAC name of 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide (CID 144850616) is 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide.
What is the SMILES notation for 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide?
The canonical SMILES for 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide is CCOc1ccc(CN2CCCC(Oc3cc(F)c(C(=O)NSC)cc3C3CC3)C2)c(OCC)c1.
What is the InChIKey of 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide?
The InChIKey is NVMNUGDTYPLBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN2O4S/c1-4-32-20-11-10-19(25(13-20)33-5-2)16-30-12-6-7-21(17-30)34-26-15-24(28)23(27(31)29-35-3)14-22(26)18-8-9-18/h10-11,13-15,18,21H,4-9,12,16-17H2,1-3H3,(H,29,31).
What are the key properties of 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide?
5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide has a molecular weight of 502.65 g/mol, XLogP of 5.55, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[1-[(2,4-diethoxyphenyl)methyl]piperidin-3-yl]oxy-2-fluoro-N-methylsulfanylbenzamide is sourced from PubChem (CID 144850616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).