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

C27H27FN4O2S — CID 155146660

IUPAC5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1c(F)cccc1OCC1CCCC1
InChIInChI=1S/C27H27FN4O2S/c1-16-20(11-19(13-30-16)18-9-10-23-25(12-18)35-27(29)32-23)26(33)31-14-21-22(28)7-4-8-24(21)34-15-17-5-2-3-6-17/h4,7-13,17H,2-3,5-6,14-15H2,1H3,(H2,29,32)(H,31,33)
InChIKeySYUAFCUNMRUWAF-UHFFFAOYSA-N
MW490.60 g/mol
LogP5.89
Rot. Bonds7

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

5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide (PubChem CID 155146660) has the molecular formula C27H27FN4O2S and a molecular weight of 490.60 g/mol. Its IUPAC name is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide
PubChem CID155146660
Molecular FormulaC27H27FN4O2S
Molecular Weight490.60 g/mol
Exact Mass490.18
IUPAC Name5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide
SMILESCc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1c(F)cccc1OCC1CCCC1
InChIInChI=1S/C27H27FN4O2S/c1-16-20(11-19(13-30-16)18-9-10-23-25(12-18)35-27(29)32-23)26(33)31-14-21-22(28)7-4-8-24(21)34-15-17-5-2-3-6-17/h4,7-13,17H,2-3,5-6,14-15H2,1H3,(H2,29,32)(H,31,33)
InChIKeySYUAFCUNMRUWAF-UHFFFAOYSA-N
XLogP5.89
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.60
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
The IUPAC name of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide (CID 155146660) is 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide.
What is the SMILES notation for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
The canonical SMILES for 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide is Cc1ncc(-c2ccc3nc(N)sc3c2)cc1C(=O)NCc1c(F)cccc1OCC1CCCC1.
What is the InChIKey of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
The InChIKey is SYUAFCUNMRUWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN4O2S/c1-16-20(11-19(13-30-16)18-9-10-23-25(12-18)35-27(29)32-23)26(33)31-14-21-22(28)7-4-8-24(21)34-15-17-5-2-3-6-17/h4,7-13,17H,2-3,5-6,14-15H2,1H3,(H2,29,32)(H,31,33).
What are the key properties of 5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide?
5-(2-amino-1,3-benzothiazol-6-yl)-N-[[2-(cyclopentylmethoxy)-6-fluorophenyl]methyl]-2-methylpyridine-3-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-methylpyridine-3-carboxamide is sourced from PubChem (CID 155146660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).