5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide

C17H16FN3O2S2 — CID 167963168

IUPAC5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1ncc(CC2CCCOC2)s1)c1nc2cc(F)ccc2s1
InChIInChI=1S/C17H16FN3O2S2/c18-11-3-4-14-13(7-11)20-16(25-14)15(22)21-17-19-8-12(24-17)6-10-2-1-5-23-9-10/h3-4,7-8,10H,1-2,5-6,9H2,(H,19,21,22)
InChIKeyGHCSXVPYCVXFGF-UHFFFAOYSA-N
MW377.47 g/mol
LogP4.11
Rot. Bonds4

About 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide

5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide (PubChem CID 167963168) has the molecular formula C17H16FN3O2S2 and a molecular weight of 377.47 g/mol. Its IUPAC name is 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide
PubChem CID167963168
Molecular FormulaC17H16FN3O2S2
Molecular Weight377.47 g/mol
Exact Mass377.07
IUPAC Name5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(Nc1ncc(CC2CCCOC2)s1)c1nc2cc(F)ccc2s1
InChIInChI=1S/C17H16FN3O2S2/c18-11-3-4-14-13(7-11)20-16(25-14)15(22)21-17-19-8-12(24-17)6-10-2-1-5-23-9-10/h3-4,7-8,10H,1-2,5-6,9H2,(H,19,21,22)
InChIKeyGHCSXVPYCVXFGF-UHFFFAOYSA-N
XLogP4.11
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide (CID 167963168) is 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide is O=C(Nc1ncc(CC2CCCOC2)s1)c1nc2cc(F)ccc2s1.
What is the InChIKey of 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is GHCSXVPYCVXFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN3O2S2/c18-11-3-4-14-13(7-11)20-16(25-14)15(22)21-17-19-8-12(24-17)6-10-2-1-5-23-9-10/h3-4,7-8,10H,1-2,5-6,9H2,(H,19,21,22).
What are the key properties of 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide?
5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 377.47 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-(oxan-3-ylmethyl)-1,3-thiazol-2-yl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 167963168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).