1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

C18H20FN3O3S2 — CID 110246356

IUPAC1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESCC1CCc2nc(NC(=O)C3CN(S(=O)(=O)c4ccc(F)cc4)C3)sc2C1
InChIInChI=1S/C18H20FN3O3S2/c1-11-2-7-15-16(8-11)26-18(20-15)21-17(23)12-9-22(10-12)27(24,25)14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,23)
InChIKeyIEASTLVFDYGYJA-UHFFFAOYSA-N
MW409.51 g/mol
LogP2.67
Rot. Bonds4

About 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide

1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (PubChem CID 110246356) has the molecular formula C18H20FN3O3S2 and a molecular weight of 409.51 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
PubChem CID110246356
Molecular FormulaC18H20FN3O3S2
Molecular Weight409.51 g/mol
Exact Mass409.09
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
SMILESCC1CCc2nc(NC(=O)C3CN(S(=O)(=O)c4ccc(F)cc4)C3)sc2C1
InChIInChI=1S/C18H20FN3O3S2/c1-11-2-7-15-16(8-11)26-18(20-15)21-17(23)12-9-22(10-12)27(24,25)14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,23)
InChIKeyIEASTLVFDYGYJA-UHFFFAOYSA-N
XLogP2.67
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 3621249
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide
CID 43063466
1-(3-methylsulfonylphenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 16828552
1-acetyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246357
2-(4-fluorophenyl)-N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]acetamide
CID 7597148
N-[(6R)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 41397830
2-(4-fluorophenoxy)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetamide
CID 17010819
2,4-difluoro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 43027585
1-(1-methylpiperidine-4-carbonyl)-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 110246358
N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-6-oxopiperidine-3-carboxamide
CID 51083284
1-(4-methoxyphenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16829109
1-(3-fluorophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 56725378

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide (CID 110246356) is 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is CC1CCc2nc(NC(=O)C3CN(S(=O)(=O)c4ccc(F)cc4)C3)sc2C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
The InChIKey is IEASTLVFDYGYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O3S2/c1-11-2-7-15-16(8-11)26-18(20-15)21-17(23)12-9-22(10-12)27(24,25)14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,23).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide has a molecular weight of 409.51 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)azetidine-3-carboxamide is sourced from PubChem (CID 110246356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).