3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine

C48H48N10O7S2 — CID 158935696

About 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine (PubChem CID 158935696) has the molecular formula C48H48N10O7S2 and a molecular weight of 941.11 g/mol. Its IUPAC name is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine.

Molecular Properties

• Compound Name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine
• PubChem CID: 158935696
• Molecular Formula: C48H48N10O7S2
• Molecular Weight: 941.11 g/mol
• Exact Mass: 940.31
• IUPAC Name: 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine
• SMILES: Cc1nc(-c2cccc(C(=O)NCC3(c4nc(-c5ccccn5)cs4)CCOCC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCC1(c2nc(-c3ccccn3)cs2)CCOCC1
• InChI: InChI=1S/C24H23N5O3S.C14H17N3OS.C10H8N2O3/c1-16-27-21(29-32-16)17-5-4-6-18(13-17)22(30)26-15-24(8-11-31-12-9-24)23-28-20(14-33-23)19-7-2-3-10-25-19;15-10-14(4-7-18-8-5-14)13-17-12(9-19-13)11-3-1-2-6-16-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,26,30);1-3,6,9H,4-5,7-8,10,15H2;2-5H,1H3,(H,13,14)
• InChIKey: JJPSWGPPKPKRDB-UHFFFAOYSA-N
• XLogP: 8.00
• TPSA: 240.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.11
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine?

The IUPAC name of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine (CID 158935696) is 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine.

What is the SMILES notation for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine?

The canonical SMILES for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine is Cc1nc(-c2cccc(C(=O)NCC3(c4nc(-c5ccccn5)cs4)CCOCC3)c2)no1.Cc1nc(-c2cccc(C(=O)O)c2)no1.NCC1(c2nc(-c3ccccn3)cs2)CCOCC1.

What is the InChIKey of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine?

The InChIKey is JJPSWGPPKPKRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O3S.C14H17N3OS.C10H8N2O3/c1-16-27-21(29-32-16)17-5-4-6-18(13-17)22(30)26-15-24(8-11-31-12-9-24)23-28-20(14-33-23)19-7-2-3-10-25-19;15-10-14(4-7-18-8-5-14)13-17-12(9-19-13)11-3-1-2-6-16-11;1-6-11-9(12-15-6)7-3-2-4-8(5-7)10(13)14/h2-7,10,13-14H,8-9,11-12,15H2,1H3,(H,26,30);1-3,6,9H,4-5,7-8,10,15H2;2-5H,1H3,(H,13,14).

What are the key properties of 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine?

3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine has a molecular weight of 941.11 g/mol, XLogP of 8.00, 11 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;3-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methyl]benzamide;[4-(4-pyridin-2-yl-1,3-thiazol-2-yl)oxan-4-yl]methanamine is sourced from PubChem (CID 158935696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).