4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

C14H15N3O3S — CID 82905658

IUPAC4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESN#Cc1ccccc1NC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C14H15N3O3S/c15-7-10-3-1-2-4-11(10)16-13(18)8-17-5-6-21-9-12(17)14(19)20/h1-4,12H,5-6,8-9H2,(H,16,18)(H,19,20)
InChIKeyBWIPJISWKLOMPY-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.00
Rot. Bonds4

About 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid

4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (PubChem CID 82905658) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
PubChem CID82905658
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
SMILESN#Cc1ccccc1NC(=O)CN1CCSCC1C(=O)O
InChIInChI=1S/C14H15N3O3S/c15-7-10-3-1-2-4-11(10)16-13(18)8-17-5-6-21-9-12(17)14(19)20/h1-4,12H,5-6,8-9H2,(H,16,18)(H,19,20)
InChIKeyBWIPJISWKLOMPY-UHFFFAOYSA-N
XLogP1.00
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-(2-fluoroanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82909111
4-[2-(2-methoxyanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897546
(4R)-3-[(2-cyanophenyl)carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61191848
2-[4-[(2-cyanophenyl)carbamoyl]thiomorpholin-3-yl]acetic acid
CID 66443344
4-[3-[(3-cyanothiophen-2-yl)amino]-3-oxopropyl]thiomorpholine-3-carboxylic acid
CID 82906580
N-(2-cyanophenyl)-2-(2-ethylpiperidin-1-yl)acetamide
CID 43212873
N-(2-cyanophenyl)-2-[2-(hydroxymethyl)azepan-1-yl]acetamide
CID 116634774
N-(2-cyanophenyl)-2-(3-hydroxyazetidin-1-yl)acetamide
CID 63281967
N-(2-cyanophenyl)-2-[(4S)-4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]acetamide
CID 8999750
4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid
CID 82897547
1-[2-(2-cyanoanilino)-2-oxoethyl]piperidine-4-carboxamide
CID 799678
4-(2-cyanophenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 78980391

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid (CID 82905658) is 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is N#Cc1ccccc1NC(=O)CN1CCSCC1C(=O)O.
What is the InChIKey of 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
The InChIKey is BWIPJISWKLOMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c15-7-10-3-1-2-4-11(10)16-13(18)8-17-5-6-21-9-12(17)14(19)20/h1-4,12H,5-6,8-9H2,(H,16,18)(H,19,20).
What are the key properties of 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid?
4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-cyanoanilino)-2-oxoethyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82905658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).