N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide

C18H25N3O2S — CID 95329389

IUPACN-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)CN1CCOCC1(C)C
InChIInChI=1S/C18H25N3O2S/c1-14(8-9-19)24-16-7-5-4-6-15(16)20-17(22)12-21-10-11-23-13-18(21,2)3/h4-7,14H,8,10-13H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyDJYHSOOZIFXUGP-CQSZACIVSA-N
MW347.48 g/mol
LogP3.13
Rot. Bonds6

About N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide

N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide (PubChem CID 95329389) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide.

Molecular Properties

Compound NameN-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide
PubChem CID95329389
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide
SMILESC[C@H](CC#N)Sc1ccccc1NC(=O)CN1CCOCC1(C)C
InChIInChI=1S/C18H25N3O2S/c1-14(8-9-19)24-16-7-5-4-6-15(16)20-17(22)12-21-10-11-23-13-18(21,2)3/h4-7,14H,8,10-13H2,1-3H3,(H,20,22)/t14-/m1/s1
InChIKeyDJYHSOOZIFXUGP-CQSZACIVSA-N
XLogP3.13
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 97313343
1-[2-[2-(1-cyanopropan-2-ylsulfanyl)anilino]-2-oxoethyl]piperidine-4-carboxamide
CID 75467392
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(4-ethoxypiperidin-1-yl)acetamide
CID 97313379
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-5-oxa-8-azaspiro[3.5]nonane-8-carboxamide
CID 124596231
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 56803588
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3-cyano-1,2,4-triazol-1-yl)acetamide
CID 95616758
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 97313258
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]piperidine-4-carboxylic acid
CID 122079851
2-(2,2-dimethylpiperazin-1-yl)-N-(2-methylsulfanylphenyl)acetamide
CID 65460794
1-[[2-(1-cyanopropan-2-ylsulfanyl)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122079849
2-(3,3-dimethylmorpholin-4-yl)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)acetamide
CID 55987630
N-[2-[(2S)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(1-methylimidazol-2-yl)sulfanylacetamide
CID 95616754

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide?
The IUPAC name of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide (CID 95329389) is N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide.
What is the SMILES notation for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide?
The canonical SMILES for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide is C[C@H](CC#N)Sc1ccccc1NC(=O)CN1CCOCC1(C)C.
What is the InChIKey of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide?
The InChIKey is DJYHSOOZIFXUGP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14(8-9-19)24-16-7-5-4-6-15(16)20-17(22)12-21-10-11-23-13-18(21,2)3/h4-7,14H,8,10-13H2,1-3H3,(H,20,22)/t14-/m1/s1.
What are the key properties of N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide?
N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide has a molecular weight of 347.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2R)-1-cyanopropan-2-yl]sulfanylphenyl]-2-(3,3-dimethylmorpholin-4-yl)acetamide is sourced from PubChem (CID 95329389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).