5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine

C54H56F2N8O7S2 — CID 164987125

About 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine

5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine (PubChem CID 164987125) has the molecular formula C54H56F2N8O7S2 and a molecular weight of 1031.22 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine.

Molecular Properties

• Compound Name: 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine
• PubChem CID: 164987125
• Molecular Formula: C54H56F2N8O7S2
• Molecular Weight: 1031.22 g/mol
• Exact Mass: 1030.37
• IUPAC Name: 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine
• SMILES: COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1c(F)cccc1OCC1CCCC1.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)O.NCc1c(F)cccc1OCC1CCCC1
• InChI: InChI=1S/C27H27FN4O3S.C14H11N3O3S.C13H18FNO/c1-34-26-19(11-18(13-31-26)17-9-10-22-24(12-17)36-27(29)32-22)25(33)30-14-20-21(28)7-4-8-23(20)35-15-16-5-2-3-6-16;1-20-12-9(13(18)19)4-8(6-16-12)7-2-3-10-11(5-7)21-14(15)17-10;14-12-6-3-7-13(11(12)8-15)16-9-10-4-1-2-5-10/h4,7-13,16H,2-3,5-6,14-15H2,1H3,(H2,29,32)(H,30,33);2-6H,1H3,(H2,15,17)(H,18,19);3,6-7,10H,1-2,4-5,8-9,15H2
• InChIKey: GIBHJPBTVCGHCL-UHFFFAOYSA-N
• XLogP: 11.09
• TPSA: 232.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1031.22
LogP ≤ 5	11.09
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)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine?

The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine (CID 164987125) is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine.

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

The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1c(F)cccc1OCC1CCCC1.COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)O.NCc1c(F)cccc1OCC1CCCC1.

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

The InChIKey is GIBHJPBTVCGHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O3S.C14H11N3O3S.C13H18FNO/c1-34-26-19(11-18(13-31-26)17-9-10-22-24(12-17)36-27(29)32-22)25(33)30-14-20-21(28)7-4-8-23(20)35-15-16-5-2-3-6-16;1-20-12-9(13(18)19)4-8(6-16-12)7-2-3-10-11(5-7)21-14(15)17-10;14-12-6-3-7-13(11(12)8-15)16-9-10-4-1-2-5-10/h4,7-13,16H,2-3,5-6,14-15H2,1H3,(H2,29,32)(H,30,33);2-6H,1H3,(H2,15,17)(H,18,19);3,6-7,10H,1-2,4-5,8-9,15H2.

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

5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine has a molecular weight of 1031.22 g/mol, XLogP of 11.09, 15 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)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methoxypyridine-3-carboxamide;5-(2-amino-1,3-benzothiazol-6-yl)-2-methoxypyridine-3-carboxylic acid;[2-(cyclopentylmethoxy)-6-fluorophenyl]methanamine is sourced from PubChem (CID 164987125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).