9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

C17H16N2O3S — CID 71714695

IUPAC9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1CCO2
InChIInChI=1S/C17H16N2O3S/c1-17(2,21)7-5-10-3-4-12-11(9-10)14-13(6-8-22-12)23-16(19-14)15(18)20/h3-4,9,21H,6,8H2,1-2H3,(H2,18,20)
InChIKeyWDTMXLCGAKGDKL-UHFFFAOYSA-N
MW328.39 g/mol
LogP1.97
Rot. Bonds1

About 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 71714695) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID71714695
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1CCO2
InChIInChI=1S/C17H16N2O3S/c1-17(2,21)7-5-10-3-4-12-11(9-10)14-13(6-8-22-12)23-16(19-14)15(18)20/h3-4,9,21H,6,8H2,1-2H3,(H2,18,20)
InChIKeyWDTMXLCGAKGDKL-UHFFFAOYSA-N
XLogP1.97
TPSA85.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Hydroxy-9-(3-hydroxy-3-methyl-but-1-ynyl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene-2-carboxylic acid amide
CID 71714717
4,4-Difluoro-9-(3-hydroxy-3-methyl-but-1-ynyl)-4,5-dihydro-6-oxa-3-thia-1-aza-benzo[e]azulene-2-carboxylic acid amide
CID 71714731
(+/-)-9-((3-Hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)-4,5-dihydrobenzo[2,3]oxepino[4,5-d]thiazole-2-carboxamide
CID 71666344
8-Fluoro-9-[2-(1-hydroxycyclopentyl)ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d]thiazole-2-carboxamide
CID 71715047
(+/-)-8-Fluoro-9-((3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)-4,5-dihydrobenzo[2,3]oxepino[4,5-d]thiazole-2-carboxamide
CID 86693198
9-((R)-3-hydroxy-3-(pyridin-2-yl)but-1-yn-1-yl)-4-methyl-4,5-dihydrobenzo[2,3]oxepino[4,5-d]thiazole-2-carboxamide
CID 86693550
4,8-difluoro-9-(((R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl)-4,5-dihydrobenzo[2,3]oxepino[4,5-d]thiazole-2-carboxamide
CID 86693554
(4R)-4-(hydroxymethyl)-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 89754441
(4S)-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 89754461
(4S)-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-(methoxymethyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 89754473
(4S)-4-(fluoromethyl)-4-hydroxy-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-5H-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 89754480
(4R)-9-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-methoxy-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
CID 89754537

Frequently Asked Questions

What is the IUPAC name of 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 71714695) is 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is CC(C)(O)C#Cc1ccc2c(c1)-c1nc(C(N)=O)sc1CCO2.
What is the InChIKey of 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is WDTMXLCGAKGDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-17(2,21)7-5-10-3-4-12-11(9-10)14-13(6-8-22-12)23-16(19-14)15(18)20/h3-4,9,21H,6,8H2,1-2H3,(H2,18,20).
What are the key properties of 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 328.39 g/mol, XLogP of 1.97, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3-hydroxy-3-methylbut-1-ynyl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 71714695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).