N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine

C31H32N4O2S — CID 143915840

IUPACN-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCCOCc1cc(CNc2cc(C)nc3ccccc23)ccc1-c1ccccc1SNc1noc(C)c1C
InChIInChI=1S/C31H32N4O2S/c1-5-36-19-24-17-23(18-32-29-16-20(2)33-28-12-8-6-11-27(28)29)14-15-25(24)26-10-7-9-13-30(26)38-35-31-21(3)22(4)37-34-31/h6-17H,5,18-19H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyLDPNCHBOGBJOKC-UHFFFAOYSA-N
MW524.69 g/mol
LogP8.08
Rot. Bonds10

About N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine

N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine (PubChem CID 143915840) has the molecular formula C31H32N4O2S and a molecular weight of 524.69 g/mol. Its IUPAC name is N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine.

Molecular Properties

Compound NameN-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
PubChem CID143915840
Molecular FormulaC31H32N4O2S
Molecular Weight524.69 g/mol
Exact Mass524.22
IUPAC NameN-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
SMILESCCOCc1cc(CNc2cc(C)nc3ccccc23)ccc1-c1ccccc1SNc1noc(C)c1C
InChIInChI=1S/C31H32N4O2S/c1-5-36-19-24-17-23(18-32-29-16-20(2)33-28-12-8-6-11-27(28)29)14-15-25(24)26-10-7-9-13-30(26)38-35-31-21(3)22(4)37-34-31/h6-17H,5,18-19H2,1-4H3,(H,32,33)(H,34,35)
InChIKeyLDPNCHBOGBJOKC-UHFFFAOYSA-N
XLogP8.08
TPSA72.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.69
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]methyl]phenyl]benzamide
CID 143915839
N-[2-[2-(ethoxymethyl)-4-[[5-(piperidin-4-ylamino)-2-propylimidazo[4,5-b]pyridin-1-yl]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine
CID 170592018
N-[(4-ethylphenyl)methyl]-2-methylquinolin-4-amine
CID 106900074
butyl 2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzoate
CID 67912201
2-[4-[[(4R)-2-butyl-4-ethyl-4-methyl-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170416623
N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methyl]-2-methylquinolin-4-amine
CID 133411285
N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]benzenesulfonamide
CID 20757775
2-[4-[(2'-butyl-5,5-difluoro-5'-oxospiro[1,3,3a,4,6,6a-hexahydropentalene-2,4'-imidazole]-1'-yl)methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170353522
N-(3-butoxypropyl)-2-methylquinolin-4-amine
CID 112810282
N-(2-methylquinolin-4-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62664297
N-(4,5-dimethyl-1,2-oxazol-3-yl)-2-[2-(ethoxymethyl)-4-[[5-(morpholin-4-ylmethyl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzenesulfonamide
CID 170413576
2-[4-[[(4S)-2-butyl-4-ethyl-4-(2-methoxyethyl)-5-oxoimidazol-1-yl]methyl]-2-(ethoxymethyl)phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 170416591

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
The IUPAC name of N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine (CID 143915840) is N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine.
What is the SMILES notation for N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
The canonical SMILES for N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine is CCOCc1cc(CNc2cc(C)nc3ccccc23)ccc1-c1ccccc1SNc1noc(C)c1C.
What is the InChIKey of N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
The InChIKey is LDPNCHBOGBJOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O2S/c1-5-36-19-24-17-23(18-32-29-16-20(2)33-28-12-8-6-11-27(28)29)14-15-25(24)26-10-7-9-13-30(26)38-35-31-21(3)22(4)37-34-31/h6-17H,5,18-19H2,1-4H3,(H,32,33)(H,34,35).
What are the key properties of N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine?
N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine has a molecular weight of 524.69 g/mol, XLogP of 8.08, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(ethoxymethyl)-4-[[(2-methylquinolin-4-yl)amino]methyl]phenyl]phenyl]sulfanyl-4,5-dimethyl-1,2-oxazol-3-amine is sourced from PubChem (CID 143915840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).