(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine

C17H20FN3OS — CID 70246721

IUPAC(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine
SMILESNC(c1nc2c(s1)CCOc1ccc(F)cc1-2)C1CCNCC1
InChIInChI=1S/C17H20FN3OS/c18-11-1-2-13-12(9-11)16-14(5-8-22-13)23-17(21-16)15(19)10-3-6-20-7-4-10/h1-2,9-10,15,20H,3-8,19H2
InChIKeyBTBREFUKIIJLTJ-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.88
Rot. Bonds2

About (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine

(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine (PubChem CID 70246721) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine.

Molecular Properties

Compound Name(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine
PubChem CID70246721
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine
SMILESNC(c1nc2c(s1)CCOc1ccc(F)cc1-2)C1CCNCC1
InChIInChI=1S/C17H20FN3OS/c18-11-1-2-13-12(9-11)16-14(5-8-22-13)23-17(21-16)15(19)10-3-6-20-7-4-10/h1-2,9-10,15,20H,3-8,19H2
InChIKeyBTBREFUKIIJLTJ-UHFFFAOYSA-N
XLogP2.88
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine?
The IUPAC name of (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine (CID 70246721) is (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine.
What is the SMILES notation for (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine?
The canonical SMILES for (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine is NC(c1nc2c(s1)CCOc1ccc(F)cc1-2)C1CCNCC1.
What is the InChIKey of (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine?
The InChIKey is BTBREFUKIIJLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c18-11-1-2-13-12(9-11)16-14(5-8-22-13)23-17(21-16)15(19)10-3-6-20-7-4-10/h1-2,9-10,15,20H,3-8,19H2.
What are the key properties of (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine?
(9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine has a molecular weight of 333.43 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9-fluoro-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl)-piperidin-4-ylmethanamine is sourced from PubChem (CID 70246721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).