N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide

C20H22F2N2O3S — CID 121179249

IUPACN'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide
SMILESCC(O)c1ccc(C2(CNC(=O)C(=O)Nc3cc(F)ccc3F)CCCC2)s1
InChIInChI=1S/C20H22F2N2O3S/c1-12(25)16-6-7-17(28-16)20(8-2-3-9-20)11-23-18(26)19(27)24-15-10-13(21)4-5-14(15)22/h4-7,10,12,25H,2-3,8-9,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyBQYPDIFUUZJBPQ-UHFFFAOYSA-N
MW408.47 g/mol
LogP3.65
Rot. Bonds5

About N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide

N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide (PubChem CID 121179249) has the molecular formula C20H22F2N2O3S and a molecular weight of 408.47 g/mol. Its IUPAC name is N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide
PubChem CID121179249
Molecular FormulaC20H22F2N2O3S
Molecular Weight408.47 g/mol
Exact Mass408.13
IUPAC NameN'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide
SMILESCC(O)c1ccc(C2(CNC(=O)C(=O)Nc3cc(F)ccc3F)CCCC2)s1
InChIInChI=1S/C20H22F2N2O3S/c1-12(25)16-6-7-17(28-16)20(8-2-3-9-20)11-23-18(26)19(27)24-15-10-13(21)4-5-14(15)22/h4-7,10,12,25H,2-3,8-9,11H2,1H3,(H,23,26)(H,24,27)
InChIKeyBQYPDIFUUZJBPQ-UHFFFAOYSA-N
XLogP3.65
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide
CID 121179274
2,5-difluoro-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]benzenesulfonamide
CID 121179138
N-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]-N'-pyridin-3-yloxamide
CID 100721991
2-fluoro-N-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 100720519
1-(3,5-dimethylphenyl)-3-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]urea
CID 121179309
2,4-dichloro-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 121179034
N-[[1-[5-[(1S)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 100720415
1-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-3-(4-methylphenyl)urea
CID 121179304
2-(2-chloro-6-fluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]acetamide
CID 121179089
4-(dimethylamino)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 121178983
1-(4-fluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]methanesulfonamide
CID 121179132
[1-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methylamino]-2-methyl-1-oxopropan-2-yl] acetate
CID 100721399

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide?
The IUPAC name of N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide (CID 121179249) is N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide.
What is the SMILES notation for N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide?
The canonical SMILES for N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide is CC(O)c1ccc(C2(CNC(=O)C(=O)Nc3cc(F)ccc3F)CCCC2)s1.
What is the InChIKey of N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide?
The InChIKey is BQYPDIFUUZJBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3S/c1-12(25)16-6-7-17(28-16)20(8-2-3-9-20)11-23-18(26)19(27)24-15-10-13(21)4-5-14(15)22/h4-7,10,12,25H,2-3,8-9,11H2,1H3,(H,23,26)(H,24,27).
What are the key properties of N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide?
N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide has a molecular weight of 408.47 g/mol, XLogP of 3.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-difluorophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide is sourced from PubChem (CID 121179249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).