4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile

C21H23N3O2S — CID 60609648

IUPAC4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile
SMILESCc1c(NCCOc2ccc(C#N)cc2)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C21H23N3O2S/c1-16-19(21(25)24-10-13-27-14-11-24)3-2-4-20(16)23-9-12-26-18-7-5-17(15-22)6-8-18/h2-8,23H,9-14H2,1H3
InChIKeyWQNXRVQBHRICLS-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.55
Rot. Bonds6

About 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile

4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile (PubChem CID 60609648) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile
PubChem CID60609648
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile
SMILESCc1c(NCCOc2ccc(C#N)cc2)cccc1C(=O)N1CCSCC1
InChIInChI=1S/C21H23N3O2S/c1-16-19(21(25)24-10-13-27-14-11-24)3-2-4-20(16)23-9-12-26-18-7-5-17(15-22)6-8-18/h2-8,23H,9-14H2,1H3
InChIKeyWQNXRVQBHRICLS-UHFFFAOYSA-N
XLogP3.55
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-(4-cyanophenoxy)ethylamino]benzoate
CID 55433295
[2-(propylamino)phenyl]-thiomorpholin-4-ylmethanone
CID 62165925
2-(4-cyanoanilino)-N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]acetamide
CID 48501237
3-amino-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119310619
N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427451
2-methyl-3-(methylamino)-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]propanamide;hydrochloride
CID 119761388
(3-amino-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 28786513
(3-iodo-2-methylphenyl)-thiomorpholin-4-ylmethanone
CID 71918877
trans-(1S,2S)-2-ethoxy-N-[2-methyl-3-(thiomorpholine-4-carbonyl)phenyl]cyclopropane-1-carboxamide
CID 124628513
(3R)-N-[2-(4-cyanophenoxy)ethyl]-3-methylpyrrolidine-1-carboxamide
CID 97023654
[3-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methylamino]-2-methylphenyl]-thiomorpholin-4-ylmethanone
CID 47089952
4-[2-(3-fluoro-2-methylanilino)ethoxy]benzoic acid
CID 103243616

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile?
The IUPAC name of 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile (CID 60609648) is 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile?
The canonical SMILES for 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile is Cc1c(NCCOc2ccc(C#N)cc2)cccc1C(=O)N1CCSCC1.
What is the InChIKey of 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile?
The InChIKey is WQNXRVQBHRICLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-16-19(21(25)24-10-13-27-14-11-24)3-2-4-20(16)23-9-12-26-18-7-5-17(15-22)6-8-18/h2-8,23H,9-14H2,1H3.
What are the key properties of 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile?
4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile has a molecular weight of 381.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-methyl-3-(thiomorpholine-4-carbonyl)anilino]ethoxy]benzonitrile is sourced from PubChem (CID 60609648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).