2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide

C25H26N4O2S — CID 3207601

IUPAC2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCC(C)c1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1
InChIInChI=1S/C25H26N4O2S/c1-17(2)18-3-8-23-19(13-18)14-20(15-26)25(28-23)32-16-24(30)27-21-4-6-22(7-5-21)29-9-11-31-12-10-29/h3-8,13-14,17H,9-12,16H2,1-2H3,(H,27,30)
InChIKeyKHMSUZMHXATUPF-UHFFFAOYSA-N
MW446.58 g/mol
LogP4.80
Rot. Bonds6

About 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide

2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 3207601) has the molecular formula C25H26N4O2S and a molecular weight of 446.58 g/mol. Its IUPAC name is 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
PubChem CID3207601
Molecular FormulaC25H26N4O2S
Molecular Weight446.58 g/mol
Exact Mass446.18
IUPAC Name2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide
SMILESCC(C)c1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1
InChIInChI=1S/C25H26N4O2S/c1-17(2)18-3-8-23-19(13-18)14-20(15-26)25(28-23)32-16-24(30)27-21-4-6-22(7-5-21)29-9-11-31-12-10-29/h3-8,13-14,17H,9-12,16H2,1-2H3,(H,27,30)
InChIKeyKHMSUZMHXATUPF-UHFFFAOYSA-N
XLogP4.80
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 43812149
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-[4-(dimethylamino)phenyl]acetamide
CID 43812159
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 1450449
N-[(2R)-butan-2-yl]-2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetamide
CID 7383493
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(4-morpholin-4-ylphenyl)acetamide
CID 31235022
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812140
2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812548
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 43812155
methyl 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanylacetate
CID 3207602
2-(3-cyano-8-methylquinolin-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812187
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(2-morpholin-4-ylphenyl)acetamide
CID 43811398
N-(4-acetylphenyl)-2-(3-cyano-6-ethylquinolin-2-yl)sulfanylacetamide
CID 3207542

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide (CID 3207601) is 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide is CC(C)c1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)c(C#N)cc2c1.
What is the InChIKey of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
The InChIKey is KHMSUZMHXATUPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2S/c1-17(2)18-3-8-23-19(13-18)14-20(15-26)25(28-23)32-16-24(30)27-21-4-6-22(7-5-21)29-9-11-31-12-10-29/h3-8,13-14,17H,9-12,16H2,1-2H3,(H,27,30).
What are the key properties of 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide?
2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 446.58 g/mol, XLogP of 4.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6-propan-2-ylquinolin-2-yl)sulfanyl-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 3207601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).