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

C19H19FN2O2S — CID 20933872

IUPACN-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
SMILESCC1=NC2c3c(oc(C(=O)NCc4ccc(F)cc4)c3C)CCC2S1
InChIInChI=1S/C19H19FN2O2S/c1-10-16-14(7-8-15-17(16)22-11(2)25-15)24-18(10)19(23)21-9-12-3-5-13(20)6-4-12/h3-6,15,17H,7-9H2,1-2H3,(H,21,23)
InChIKeyCWIJCQPLCSRWES-UHFFFAOYSA-N
MW358.44 g/mol
LogP4.18
Rot. Bonds3

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

N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide (PubChem CID 20933872) has the molecular formula C19H19FN2O2S and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
PubChem CID20933872
Molecular FormulaC19H19FN2O2S
Molecular Weight358.44 g/mol
Exact Mass358.12
IUPAC NameN-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide
SMILESCC1=NC2c3c(oc(C(=O)NCc4ccc(F)cc4)c3C)CCC2S1
InChIInChI=1S/C19H19FN2O2S/c1-10-16-14(7-8-15-17(16)22-11(2)25-15)24-18(10)19(23)21-9-12-3-5-13(20)6-4-12/h3-6,15,17H,7-9H2,1-2H3,(H,21,23)
InChIKeyCWIJCQPLCSRWES-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-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide (CID 20933872) is N-[(4-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-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide is CC1=NC2c3c(oc(C(=O)NCc4ccc(F)cc4)c3C)CCC2S1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
The InChIKey is CWIJCQPLCSRWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2S/c1-10-16-14(7-8-15-17(16)22-11(2)25-15)24-18(10)19(23)21-9-12-3-5-13(20)6-4-12/h3-6,15,17H,7-9H2,1-2H3,(H,21,23).
What are the key properties of N-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide?
N-[(4-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-[(4-fluorophenyl)methyl]-2,8-dimethyl-3a,4,5,8b-tetrahydrofuro[3,2-e][1,3]benzothiazole-7-carboxamide is sourced from PubChem (CID 20933872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).