5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide

C26H25FN4O3S — CID 155146853

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(F)ccc1OC1CCCC1
InChIInChI=1S/C26H25FN4O3S/c1-33-25-20(11-16(13-30-25)15-6-8-21-23(12-15)35-26(28)31-21)24(32)29-14-17-10-18(27)7-9-22(17)34-19-4-2-3-5-19/h6-13,19H,2-5,14H2,1H3,(H2,28,31)(H,29,32)
InChIKeyFQEMGXDMTKWIFA-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.34
Rot. Bonds7

About 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide

5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide (PubChem CID 155146853) has the molecular formula C26H25FN4O3S and a molecular weight of 492.58 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide
PubChem CID155146853
Molecular FormulaC26H25FN4O3S
Molecular Weight492.58 g/mol
Exact Mass492.16
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide
SMILESCOc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(F)ccc1OC1CCCC1
InChIInChI=1S/C26H25FN4O3S/c1-33-25-20(11-16(13-30-25)15-6-8-21-23(12-15)35-26(28)31-21)24(32)29-14-17-10-18(27)7-9-22(17)34-19-4-2-3-5-19/h6-13,19H,2-5,14H2,1H3,(H2,28,31)(H,29,32)
InChIKeyFQEMGXDMTKWIFA-UHFFFAOYSA-N
XLogP5.34
TPSA99.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide (CID 155146853) is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide is COc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1cc(F)ccc1OC1CCCC1.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide?
The InChIKey is FQEMGXDMTKWIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O3S/c1-33-25-20(11-16(13-30-25)15-6-8-21-23(12-15)35-26(28)31-21)24(32)29-14-17-10-18(27)7-9-22(17)34-19-4-2-3-5-19/h6-13,19H,2-5,14H2,1H3,(H2,28,31)(H,29,32).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide has a molecular weight of 492.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[(2-cyclopentyloxy-5-fluorophenyl)methyl]-2-methoxypyridine-3-carboxamide is sourced from PubChem (CID 155146853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).