4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide

C25H25N5O3S — CID 87903103

IUPAC4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@H]3c3nc(=S)[nH][nH]3)cc2)c2ccccc2n1
InChIInChI=1S/C25H25N5O3S/c1-15-12-17(19-4-2-3-5-21(19)26-15)13-33-18-8-6-16(7-9-18)24(31)27-22-10-11-32-14-20(22)23-28-25(34)30-29-23/h2-9,12,20,22H,10-11,13-14H2,1H3,(H,27,31)(H2,28,29,30,34)/t20-,22-/m1/s1
InChIKeyXZCDAPHMYWQDPY-IFMALSPDSA-N
MW475.57 g/mol
LogP4.21
Rot. Bonds6

About 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide

4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide (PubChem CID 87903103) has the molecular formula C25H25N5O3S and a molecular weight of 475.57 g/mol. Its IUPAC name is 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide.

Molecular Properties

Compound Name4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide
PubChem CID87903103
Molecular FormulaC25H25N5O3S
Molecular Weight475.57 g/mol
Exact Mass475.17
IUPAC Name4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide
SMILESCc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@H]3c3nc(=S)[nH][nH]3)cc2)c2ccccc2n1
InChIInChI=1S/C25H25N5O3S/c1-15-12-17(19-4-2-3-5-21(19)26-15)13-33-18-8-6-16(7-9-18)24(31)27-22-10-11-32-14-20(22)23-28-25(34)30-29-23/h2-9,12,20,22H,10-11,13-14H2,1H3,(H,27,31)(H2,28,29,30,34)/t20-,22-/m1/s1
InChIKeyXZCDAPHMYWQDPY-IFMALSPDSA-N
XLogP4.21
TPSA104.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.57
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-4-yl]benzamide;2,2,2-trifluoroacetic acid
CID 87903131
4-[(2-methylquinolin-4-yl)methoxy]-N-[(3S,4S)-1-propan-2-yl-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)piperidin-3-yl]benzamide;2,2,2-trifluoroacetic acid
CID 87903105
methyl 4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]oxolane-3-carboxylate
CID 68858445
4-[(2-methylquinolin-4-yl)methoxy]-N-[2-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclobutyl]benzamide
CID 143650607
methyl 2-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]-2-(oxan-4-yl)acetate
CID 66912603
(2S,3R)-N-hydroxy-3-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-2-carboxamide
CID 20729877
(3R,4S)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 87907192
(3R,4R)-N-hydroxy-4-[[4-[(2-methylquinolin-4-yl)methoxy]benzoyl]amino]pyrrolidine-3-carboxamide
CID 87907236
N-[2-methyl-6-(methylamino)cyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729957
4-[(2-methylquinolin-4-yl)methoxy]-N-[6-(2-oxo-3H-1,3,4-thiadiazol-5-yl)cyclohex-3-en-1-yl]benzamide
CID 143650546
N-(2-ethyl-6-methylcyclohexyl)-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729941
N-[2-(dimethylamino)-6-methylcyclohexyl]-4-[(2-methylquinolin-4-yl)methoxy]benzamide
CID 20729939

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide?
The IUPAC name of 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide (CID 87903103) is 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide.
What is the SMILES notation for 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide?
The canonical SMILES for 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide is Cc1cc(COc2ccc(C(=O)N[C@@H]3CCOC[C@H]3c3nc(=S)[nH][nH]3)cc2)c2ccccc2n1.
What is the InChIKey of 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide?
The InChIKey is XZCDAPHMYWQDPY-IFMALSPDSA-N. The full InChI is InChI=1S/C25H25N5O3S/c1-15-12-17(19-4-2-3-5-21(19)26-15)13-33-18-8-6-16(7-9-18)24(31)27-22-10-11-32-14-20(22)23-28-25(34)30-29-23/h2-9,12,20,22H,10-11,13-14H2,1H3,(H,27,31)(H2,28,29,30,34)/t20-,22-/m1/s1.
What are the key properties of 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide?
4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide has a molecular weight of 475.57 g/mol, XLogP of 4.21, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylquinolin-4-yl)methoxy]-N-[(3R,4R)-3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)oxan-4-yl]benzamide is sourced from PubChem (CID 87903103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).