3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide

C18H19F2N3OS2 — CID 156845136

IUPAC3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide
SMILESCC1=NC2C(F)=CC(NC(=O)c3sc(C4CCNCC4)cc3F)=CC2S1
InChIInChI=1S/C18H19F2N3OS2/c1-9-22-16-12(19)6-11(7-15(16)25-9)23-18(24)17-13(20)8-14(26-17)10-2-4-21-5-3-10/h6-8,10,15-16,21H,2-5H2,1H3,(H,23,24)
InChIKeyXNSQSGDJDXBTMC-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.74
Rot. Bonds3

About 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide

3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide (PubChem CID 156845136) has the molecular formula C18H19F2N3OS2 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide
PubChem CID156845136
Molecular FormulaC18H19F2N3OS2
Molecular Weight395.50 g/mol
Exact Mass395.09
IUPAC Name3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide
SMILESCC1=NC2C(F)=CC(NC(=O)c3sc(C4CCNCC4)cc3F)=CC2S1
InChIInChI=1S/C18H19F2N3OS2/c1-9-22-16-12(19)6-11(7-15(16)25-9)23-18(24)17-13(20)8-14(26-17)10-2-4-21-5-3-10/h6-8,10,15-16,21H,2-5H2,1H3,(H,23,24)
InChIKeyXNSQSGDJDXBTMC-UHFFFAOYSA-N
XLogP3.74
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide?
The IUPAC name of 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide (CID 156845136) is 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide.
What is the SMILES notation for 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide?
The canonical SMILES for 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide is CC1=NC2C(F)=CC(NC(=O)c3sc(C4CCNCC4)cc3F)=CC2S1.
What is the InChIKey of 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide?
The InChIKey is XNSQSGDJDXBTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N3OS2/c1-9-22-16-12(19)6-11(7-15(16)25-9)23-18(24)17-13(20)8-14(26-17)10-2-4-21-5-3-10/h6-8,10,15-16,21H,2-5H2,1H3,(H,23,24).
What are the key properties of 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide?
3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide has a molecular weight of 395.50 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(4-fluoro-2-methyl-3a,7a-dihydro-1,3-benzothiazol-6-yl)-5-piperidin-4-ylthiophene-2-carboxamide is sourced from PubChem (CID 156845136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).