2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C19H18FN3O2S2 — CID 24672363

IUPAC2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC1CCc2nc(NC(=O)c3csc(COc4ccc(F)cc4)n3)sc2C1
InChIInChI=1S/C19H18FN3O2S2/c1-11-2-7-14-16(8-11)27-19(22-14)23-18(24)15-10-26-17(21-15)9-25-13-5-3-12(20)4-6-13/h3-6,10-11H,2,7-9H2,1H3,(H,22,23,24)
InChIKeyFBYQQAHNNVSKGL-UHFFFAOYSA-N
MW403.50 g/mol
LogP4.69
Rot. Bonds5

About 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 24672363) has the molecular formula C19H18FN3O2S2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID24672363
Molecular FormulaC19H18FN3O2S2
Molecular Weight403.50 g/mol
Exact Mass403.08
IUPAC Name2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCC1CCc2nc(NC(=O)c3csc(COc4ccc(F)cc4)n3)sc2C1
InChIInChI=1S/C19H18FN3O2S2/c1-11-2-7-14-16(8-11)27-19(22-14)23-18(24)15-10-26-17(21-15)9-25-13-5-3-12(20)4-6-13/h3-6,10-11H,2,7-9H2,1H3,(H,22,23,24)
InChIKeyFBYQQAHNNVSKGL-UHFFFAOYSA-N
XLogP4.69
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-fluorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17010819
4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(4-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24672336
2-[(4-fluorophenoxy)methyl]-N-(1,3-thiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 24671807
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
N-[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-propoxybenzamide
CID 42279683
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-thiophen-2-yl-1,3-thiazole-4-carboxamide
CID 46678523
2,4-difluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027585
2-[(4-fluorophenoxy)methyl]-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 24672763
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 24645692
2-[(4-fluorophenoxy)methyl]-N-methoxy-1,3-thiazole-4-carboxamide
CID 33104782
2-[(4-fluorophenoxy)methyl]-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24712831

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 24672363) is 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is CC1CCc2nc(NC(=O)c3csc(COc4ccc(F)cc4)n3)sc2C1.
What is the InChIKey of 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is FBYQQAHNNVSKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O2S2/c1-11-2-7-14-16(8-11)27-19(22-14)23-18(24)15-10-26-17(21-15)9-25-13-5-3-12(20)4-6-13/h3-6,10-11H,2,7-9H2,1H3,(H,22,23,24).
What are the key properties of 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenoxy)methyl]-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 24672363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).