8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

C19H17FN2O3S — CID 71715047

IUPAC8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESNC(=O)c1nc2c(s1)CCOc1cc(F)c(C#CC3(O)CCCC3)cc1-2
InChIInChI=1S/C19H17FN2O3S/c20-13-10-14-12(9-11(13)3-7-19(24)5-1-2-6-19)16-15(4-8-25-14)26-18(22-16)17(21)23/h9-10,24H,1-2,4-6,8H2,(H2,21,23)
InChIKeyAESXUDZAHNFUCG-UHFFFAOYSA-N
MW372.42 g/mol
LogP2.64
Rot. Bonds1

About 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 71715047) has the molecular formula C19H17FN2O3S and a molecular weight of 372.42 g/mol. Its IUPAC name is 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID71715047
Molecular FormulaC19H17FN2O3S
Molecular Weight372.42 g/mol
Exact Mass372.09
IUPAC Name8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESNC(=O)c1nc2c(s1)CCOc1cc(F)c(C#CC3(O)CCCC3)cc1-2
InChIInChI=1S/C19H17FN2O3S/c20-13-10-14-12(9-11(13)3-7-19(24)5-1-2-6-19)16-15(4-8-25-14)26-18(22-16)17(21)23/h9-10,24H,1-2,4-6,8H2,(H2,21,23)
InChIKeyAESXUDZAHNFUCG-UHFFFAOYSA-N
XLogP2.64
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 71715047) is 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is NC(=O)c1nc2c(s1)CCOc1cc(F)c(C#CC3(O)CCCC3)cc1-2.
What is the InChIKey of 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is AESXUDZAHNFUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O3S/c20-13-10-14-12(9-11(13)3-7-19(24)5-1-2-6-19)16-15(4-8-25-14)26-18(22-16)17(21)23/h9-10,24H,1-2,4-6,8H2,(H2,21,23).
What are the key properties of 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 372.42 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 71715047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).