3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide

C31H31N3O4S — CID 90007736

IUPAC3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide
SMILESCc1cccc(OCCCC(=O)N2CCCc3c(-c4cnc(Oc5cccc(C(N)=O)c5)s4)cccc32)c1C
InChIInChI=1S/C31H31N3O4S/c1-20-8-3-14-27(21(20)2)37-17-7-15-29(35)34-16-6-12-24-25(11-5-13-26(24)34)28-19-33-31(39-28)38-23-10-4-9-22(18-23)30(32)36/h3-5,8-11,13-14,18-19H,6-7,12,15-17H2,1-2H3,(H2,32,36)
InChIKeyPRFWLCNJWZSDGL-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.46
Rot. Bonds9

About 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide

3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide (PubChem CID 90007736) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide.

Molecular Properties

Compound Name3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide
PubChem CID90007736
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC Name3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide
SMILESCc1cccc(OCCCC(=O)N2CCCc3c(-c4cnc(Oc5cccc(C(N)=O)c5)s4)cccc32)c1C
InChIInChI=1S/C31H31N3O4S/c1-20-8-3-14-27(21(20)2)37-17-7-15-29(35)34-16-6-12-24-25(11-5-13-26(24)34)28-19-33-31(39-28)38-23-10-4-9-22(18-23)30(32)36/h3-5,8-11,13-14,18-19H,6-7,12,15-17H2,1-2H3,(H2,32,36)
InChIKeyPRFWLCNJWZSDGL-UHFFFAOYSA-N
XLogP6.46
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide?
The IUPAC name of 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide (CID 90007736) is 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide.
What is the SMILES notation for 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide?
The canonical SMILES for 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide is Cc1cccc(OCCCC(=O)N2CCCc3c(-c4cnc(Oc5cccc(C(N)=O)c5)s4)cccc32)c1C.
What is the InChIKey of 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide?
The InChIKey is PRFWLCNJWZSDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c1-20-8-3-14-27(21(20)2)37-17-7-15-29(35)34-16-6-12-24-25(11-5-13-26(24)34)28-19-33-31(39-28)38-23-10-4-9-22(18-23)30(32)36/h3-5,8-11,13-14,18-19H,6-7,12,15-17H2,1-2H3,(H2,32,36).
What are the key properties of 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide?
3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide has a molecular weight of 541.67 g/mol, XLogP of 6.46, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[1-[4-(2,3-dimethylphenoxy)butanoyl]-3,4-dihydro-2H-quinolin-5-yl]-1,3-thiazol-2-yl]oxy]benzamide is sourced from PubChem (CID 90007736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).