5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine

C48H50N8O7S2 — CID 165109468

About 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine

5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine (PubChem CID 165109468) has the molecular formula C48H50N8O7S2 and a molecular weight of 915.11 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine.

Molecular Properties

• Compound Name: 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine
• PubChem CID: 165109468
• Molecular Formula: C48H50N8O7S2
• Molecular Weight: 915.11 g/mol
• Exact Mass: 914.32
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine
• SMILES: CC(C)Oc1ccccc1CN.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1ccccc1OC(C)C.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)O
• InChI: InChI=1S/C24H24N4O3S.C14H11N3O3S.C10H15NO/c1-14(2)31-20-7-5-4-6-16(20)12-26-22(29)18-10-17(13-27-23(18)30-3)15-8-9-19-21(11-15)32-24(25)28-19;1-20-12-9(13(18)19)4-8(6-16-12)7-2-3-10-11(5-7)21-14(15)17-10;1-8(2)12-10-6-4-3-5-9(10)7-11/h4-11,13-14H,12H2,1-3H3,(H2,25,28)(H,26,29);2-6H,1H3,(H2,15,17)(H,18,19);3-6,8H,7,11H2,1-2H3
• InChIKey: ZRWXROODHPSLGF-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 232.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	915.11
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine?

The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine (CID 165109468) is 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine.

What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine?

The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine is CC(C)Oc1ccccc1CN.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1ccccc1OC(C)C.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)O.

What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine?

The InChIKey is ZRWXROODHPSLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S.C14H11N3O3S.C10H15NO/c1-14(2)31-20-7-5-4-6-16(20)12-26-22(29)18-10-17(13-27-23(18)30-3)15-8-9-19-21(11-15)32-24(25)28-19;1-20-12-9(13(18)19)4-8(6-16-12)7-2-3-10-11(5-7)21-14(15)17-10;1-8(2)12-10-6-4-3-5-9(10)7-11/h4-11,13-14H,12H2,1-3H3,(H2,25,28)(H,26,29);2-6H,1H3,(H2,15,17)(H,18,19);3-6,8H,7,11H2,1-2H3.

What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine?

5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine has a molecular weight of 915.11 g/mol, XLogP of 9.25, 13 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;(2-propan-2-yloxyphenyl)methanamine is sourced from PubChem (CID 165109468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).