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

C21H22ClN3O3S — CID 121179274

IUPACN'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide
SMILESCC(O)c1ccc(C2(CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)CCCC2)s1
InChIInChI=1S/C21H22ClN3O3S/c1-13(26)17-6-7-18(29-17)21(8-2-3-9-21)12-24-19(27)20(28)25-16-10-15(22)5-4-14(16)11-23/h4-7,10,13,26H,2-3,8-9,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyMAHNLACVMWYKSY-UHFFFAOYSA-N
MW431.95 g/mol
LogP3.89
Rot. Bonds5

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

N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide (PubChem CID 121179274) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide
PubChem CID121179274
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC NameN'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide
SMILESCC(O)c1ccc(C2(CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)CCCC2)s1
InChIInChI=1S/C21H22ClN3O3S/c1-13(26)17-6-7-18(29-17)21(8-2-3-9-21)12-24-19(27)20(28)25-16-10-15(22)5-4-14(16)11-23/h4-7,10,13,26H,2-3,8-9,12H2,1H3,(H,24,27)(H,25,28)
InChIKeyMAHNLACVMWYKSY-UHFFFAOYSA-N
XLogP3.89
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]-N'-pyridin-3-yloxamide
CID 100721991
N-[[1-[5-[(1S)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 100720415
N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]-4-nitrobenzamide
CID 121178991
4-(dimethylamino)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]benzamide
CID 121178983
N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide
CID 90581320
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
N-(5-chloro-2-cyanophenyl)-3-(propan-2-ylamino)propanamide
CID 54920661
2-(2,5-dioxopyrrolidin-1-yl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]acetamide
CID 91817474
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717
1-(1,3-benzodioxol-5-yl)-3-[[1-[5-[(1R)-1-hydroxyethyl]thiophen-2-yl]cyclopentyl]methyl]urea
CID 100722362
2-(1-aminocyclohexyl)-N-(5-chloro-2-cyanophenyl)acetamide
CID 64684415

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide?
The IUPAC name of N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide (CID 121179274) is N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide is CC(O)c1ccc(C2(CNC(=O)C(=O)Nc3cc(Cl)ccc3C#N)CCCC2)s1.
What is the InChIKey of N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide?
The InChIKey is MAHNLACVMWYKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-13(26)17-6-7-18(29-17)21(8-2-3-9-21)12-24-19(27)20(28)25-16-10-15(22)5-4-14(16)11-23/h4-7,10,13,26H,2-3,8-9,12H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide?
N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide has a molecular weight of 431.95 g/mol, XLogP of 3.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide is sourced from PubChem (CID 121179274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).