N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide

C19H16F3N3O4S — CID 171655461

IUPACN-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide
SMILESO=C(N[C@H]1CCOC1)c1nc2ccc(Oc3ncccc3OCC(F)(F)F)cc2s1
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)10-28-14-2-1-6-23-17(14)29-12-3-4-13-15(8-12)30-18(25-13)16(26)24-11-5-7-27-9-11/h1-4,6,8,11H,5,7,9-10H2,(H,24,26)/t11-/m0/s1
InChIKeyGJNQEXSFHNCBMZ-NSHDSACASA-N
MW439.42 g/mol
LogP3.94
Rot. Bonds6

About N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide

N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide (PubChem CID 171655461) has the molecular formula C19H16F3N3O4S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide
PubChem CID171655461
Molecular FormulaC19H16F3N3O4S
Molecular Weight439.42 g/mol
Exact Mass439.08
IUPAC NameN-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide
SMILESO=C(N[C@H]1CCOC1)c1nc2ccc(Oc3ncccc3OCC(F)(F)F)cc2s1
InChIInChI=1S/C19H16F3N3O4S/c20-19(21,22)10-28-14-2-1-6-23-17(14)29-12-3-4-13-15(8-12)30-18(25-13)16(26)24-11-5-7-27-9-11/h1-4,6,8,11H,5,7,9-10H2,(H,24,26)/t11-/m0/s1
InChIKeyGJNQEXSFHNCBMZ-NSHDSACASA-N
XLogP3.94
TPSA82.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide (CID 171655461) is N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide is O=C(N[C@H]1CCOC1)c1nc2ccc(Oc3ncccc3OCC(F)(F)F)cc2s1.
What is the InChIKey of N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide?
The InChIKey is GJNQEXSFHNCBMZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H16F3N3O4S/c20-19(21,22)10-28-14-2-1-6-23-17(14)29-12-3-4-13-15(8-12)30-18(25-13)16(26)24-11-5-7-27-9-11/h1-4,6,8,11H,5,7,9-10H2,(H,24,26)/t11-/m0/s1.
What are the key properties of N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide?
N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide has a molecular weight of 439.42 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-oxolan-3-yl]-6-[[3-(2,2,2-trifluoroethoxy)-2-pyridinyl]oxy]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 171655461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).