N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide

C19H19FN2O2S — CID 20933879

IUPACN-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
SMILESCC1=NC2c3c(oc(C(=O)NCc4cccc(F)c4)c3C)CCC2S1
InChIInChI=1S/C19H19FN2O2S/c1-10-16-14(6-7-15-17(16)22-11(2)25-15)24-18(10)19(23)21-9-12-4-3-5-13(20)8-12/h3-5,8,15,17H,6-7,9H2,1-2H3,(H,21,23)
InChIKeyKLMTZGTWKXCBGR-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.18
Rot. Bonds3

About N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide

N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide (PubChem CID 20933879) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
PubChem CID20933879
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC NameN-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
SMILESCC1=NC2c3c(oc(C(=O)NCc4cccc(F)c4)c3C)CCC2S1
InChIInChI=1S/C19H19FN2O2S/c1-10-16-14(6-7-15-17(16)22-11(2)25-15)24-18(10)19(23)21-9-12-4-3-5-13(20)8-12/h3-5,8,15,17H,6-7,9H2,1-2H3,(H,21,23)
InChIKeyKLMTZGTWKXCBGR-UHFFFAOYSA-N
XLogP4.18
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide (CID 20933879) is N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide is CC1=NC2c3c(oc(C(=O)NCc4cccc(F)c4)c3C)CCC2S1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The InChIKey is KLMTZGTWKXCBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-10-16-14(6-7-15-17(16)22-11(2)25-15)24-18(10)19(23)21-9-12-4-3-5-13(20)8-12/h3-5,8,15,17H,6-7,9H2,1-2H3,(H,21,23).
What are the key properties of N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide has a molecular weight of 358.44 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide is sourced from PubChem (CID 20933879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).