(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide

C21H18ClN3O5 — CID 70340497

IUPAC(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC(=O)[C@@H]2CCC(=O)O2)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-29-17-5-3-13(9-15(17)22)11-24-20(27)14-8-12(10-23)2-4-16(14)25-21(28)18-6-7-19(26)30-18/h2-5,8-9,18H,6-7,11H2,1H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyLCXWSZDWTCCUBX-SFHVURJKSA-N
MW427.84 g/mol
LogP2.79
Rot. Bonds6

About (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide

(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide (PubChem CID 70340497) has the molecular formula C21H18ClN3O5 and a molecular weight of 427.84 g/mol. Its IUPAC name is (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
PubChem CID70340497
Molecular FormulaC21H18ClN3O5
Molecular Weight427.84 g/mol
Exact Mass427.09
IUPAC Name(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2cc(C#N)ccc2NC(=O)[C@@H]2CCC(=O)O2)cc1Cl
InChIInChI=1S/C21H18ClN3O5/c1-29-17-5-3-13(9-15(17)22)11-24-20(27)14-8-12(10-23)2-4-16(14)25-21(28)18-6-7-19(26)30-18/h2-5,8-9,18H,6-7,11H2,1H3,(H,24,27)(H,25,28)/t18-/m0/s1
InChIKeyLCXWSZDWTCCUBX-SFHVURJKSA-N
XLogP2.79
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.84
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide
CID 19701886
N-[(3-chloro-4-methoxyphenyl)methyl]-5-cyano-2-[(4-hydroxycyclohexyl)amino]benzamide
CID 70078289
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-(piperidin-4-ylamino)benzamide;hydrochloride
CID 22467527
2-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-4-hydroxypiperidine-1-carboxamide
CID 67627989
N-[(4-chloro-3-methoxyphenyl)methyl]-5-cyano-2-(1-hydroxybutan-2-ylamino)benzamide
CID 70112914
4-[[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)-4-cyanophenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 19701915
(3R)-3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxamide
CID 70131165
5-cyano-N-[(3,4-dimethoxyphenyl)methyl]-2-[(1-methylsulfonylpiperidin-4-yl)amino]benzamide
CID 22467537
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
ethyl 4-[[4-bromo-2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-5-methoxyphenyl]carbamoyl]cyclohexane-1-carboxylate
CID 142632889
tert-butyl 3-[4-cyano-2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]pyrrolidine-1-carboxylate
CID 22467448
3-bromo-4-[(3-chloro-4-methoxyphenyl)methylamino]benzonitrile
CID 65021412

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide?
The IUPAC name of (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide (CID 70340497) is (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide is COc1ccc(CNC(=O)c2cc(C#N)ccc2NC(=O)[C@@H]2CCC(=O)O2)cc1Cl.
What is the InChIKey of (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide?
The InChIKey is LCXWSZDWTCCUBX-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClN3O5/c1-29-17-5-3-13(9-15(17)22)11-24-20(27)14-8-12(10-23)2-4-16(14)25-21(28)18-6-7-19(26)30-18/h2-5,8-9,18H,6-7,11H2,1H3,(H,24,27)(H,25,28)/t18-/m0/s1.
What are the key properties of (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide?
(2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide has a molecular weight of 427.84 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-[(3-chloro-4-methoxyphenyl)methylcarbamoyl]-4-cyanophenyl]-5-oxooxolane-2-carboxamide is sourced from PubChem (CID 70340497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).