N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide

C27H29N5O4S — CID 163391096

About N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide

N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide (PubChem CID 163391096) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 g/mol. Its IUPAC name is N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide
• PubChem CID: 163391096
• Molecular Formula: C27H29N5O4S
• Molecular Weight: 519.63 g/mol
• Exact Mass: 519.19
• IUPAC Name: N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide
• SMILES: COc1ccc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2=C(C)C(C)C=C(CO)N=C2)s1
• InChI: InChI=1S/C27H29N5O4S/c1-15-6-7-24(35-5)22(8-15)21-10-17(3)28-12-23(21)25(34)30-26-31-32-27(37-26)36-14-19-11-29-20(13-33)9-16(2)18(19)4/h6-12,16,33H,13-14H2,1-5H3,(H,30,31,34)
• InChIKey: LPNFDXTWRXJEGC-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 118.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.63
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide?

The IUPAC name of N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide (CID 163391096) is N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide.

What is the SMILES notation for N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide?

The canonical SMILES for N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide is COc1ccc(C)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2=C(C)C(C)C=C(CO)N=C2)s1.

What is the InChIKey of N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide?

The InChIKey is LPNFDXTWRXJEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-15-6-7-24(35-5)22(8-15)21-10-17(3)28-12-23(21)25(34)30-26-31-32-27(37-26)36-14-19-11-29-20(13-33)9-16(2)18(19)4/h6-12,16,33H,13-14H2,1-5H3,(H,30,31,34).

What are the key properties of N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide?

N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide has a molecular weight of 519.63 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[2-(hydroxymethyl)-4,5-dimethyl-4H-azepin-6-yl]methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxy-5-methylphenyl)-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 163391096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).