N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide

C27H32N4O3S — CID 171645403

IUPACN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
SMILESCc1cc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)cc(C)c1Oc1ccnc2ccc(S(C)=O)cc12
InChIInChI=1S/C27H32N4O3S/c1-17-11-19(13-25(32)31-20(15-28)16-30-27(3,4)5)12-18(2)26(17)34-24-9-10-29-23-8-7-21(35(6)33)14-22(23)24/h7-12,14-16H,13,28H2,1-6H3,(H,31,32)/b20-15+,30-16+
InChIKeyPIBVWNNNXXMRFY-KONZMAEHSA-N
MW492.65 g/mol
LogP4.71
Rot. Bonds7

About N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide (PubChem CID 171645403) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide.

Molecular Properties

Compound NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
PubChem CID171645403
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
SMILESCc1cc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)cc(C)c1Oc1ccnc2ccc(S(C)=O)cc12
InChIInChI=1S/C27H32N4O3S/c1-17-11-19(13-25(32)31-20(15-28)16-30-27(3,4)5)12-18(2)26(17)34-24-9-10-29-23-8-7-21(35(6)33)14-22(23)24/h7-12,14-16H,13,28H2,1-6H3,(H,31,32)/b20-15+,30-16+
InChIKeyPIBVWNNNXXMRFY-KONZMAEHSA-N
XLogP4.71
TPSA106.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide
CID 171646223
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-ethylsulfonylquinolin-4-yl)oxy-3-methylphenyl]acetamide
CID 178094043
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[4-(6-tert-butylsulfanylquinolin-4-yl)oxy-3-methylphenyl]acetamide;ethane
CID 171645771
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide
CID 171645833
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[2-fluoro-3-methyl-4-[6-(oxolan-3-ylsulfinyl)quinolin-4-yl]oxyphenyl]acetamide;methanol
CID 171645832
4-[4-[2-[[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]amino]-2-oxoethyl]-3,5-difluoro-2-methylphenoxy]-N-methylquinoline-6-carboxamide
CID 171645434
N-(1-amino-3-tert-butyliminoprop-1-en-2-yl)-2-[2-fluoro-3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinolin-4-yl]oxyphenyl]acetamide
CID 174371155
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3-methyl-4-[6-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]oxyphenyl]acetamide
CID 171645387
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]formamide;4-(4-ethyl-2-fluoro-6-methylphenoxy)-7-fluoro-N-(trihydroxymethyl)quinoline-6-carboxamide
CID 176994106
(E)-3-tert-butylimino-2-N-methylprop-1-ene-1,2-diamine;2-[2-fluoro-4-[6-(3-fluoroazetidin-1-yl)sulfinylquinolin-4-yl]oxy-3-methylphenyl]acetaldehyde
CID 171645533
N-(1-tert-butylpyrazol-4-yl)-2-[4-[6-[(R)-ethylsulfinyl]quinolin-4-yl]oxy-3-fluoro-5-methylphenyl]acetamide
CID 178032385
(Z)-6-amino-5-(tert-butyliminomethyl)-1-[3-methyl-4-(6-propan-2-ylsulfonylquinolin-4-yl)oxyphenyl]hex-5-en-2-one
CID 171645719

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide?
The IUPAC name of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide (CID 171645403) is N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide.
What is the SMILES notation for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide?
The canonical SMILES for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide is Cc1cc(CC(=O)NC(/C=N/C(C)(C)C)=C/N)cc(C)c1Oc1ccnc2ccc(S(C)=O)cc12.
What is the InChIKey of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide?
The InChIKey is PIBVWNNNXXMRFY-KONZMAEHSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-17-11-19(13-25(32)31-20(15-28)16-30-27(3,4)5)12-18(2)26(17)34-24-9-10-29-23-8-7-21(35(6)33)14-22(23)24/h7-12,14-16H,13,28H2,1-6H3,(H,31,32)/b20-15+,30-16+.
What are the key properties of N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide?
N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide has a molecular weight of 492.65 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-amino-3-tert-butyliminoprop-1-en-2-yl]-2-[3,5-dimethyl-4-(6-methylsulfinylquinolin-4-yl)oxyphenyl]acetamide is sourced from PubChem (CID 171645403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).