9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide

C22H19N3O3S — CID 86693550

IUPAC9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCC1COc2ccc(C#C[C@@](C)(O)c3ccccn3)cc2-c2nc(C(N)=O)sc21
InChIInChI=1S/C22H19N3O3S/c1-13-12-28-16-7-6-14(8-9-22(2,27)17-5-3-4-10-24-17)11-15(16)18-19(13)29-21(25-18)20(23)26/h3-7,10-11,13,27H,12H2,1-2H3,(H2,23,26)/t13?,22-/m1/s1
InChIKeyHNVANCGEYCVUEJ-VOVKCACBSA-N
MW405.48 g/mol
LogP3.06
Rot. Bonds2

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

9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (PubChem CID 86693550) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.

Molecular Properties

Compound Name9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
PubChem CID86693550
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide
SMILESCC1COc2ccc(C#C[C@@](C)(O)c3ccccn3)cc2-c2nc(C(N)=O)sc21
InChIInChI=1S/C22H19N3O3S/c1-13-12-28-16-7-6-14(8-9-22(2,27)17-5-3-4-10-24-17)11-15(16)18-19(13)29-21(25-18)20(23)26/h3-7,10-11,13,27H,12H2,1-2H3,(H2,23,26)/t13?,22-/m1/s1
InChIKeyHNVANCGEYCVUEJ-VOVKCACBSA-N
XLogP3.06
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The IUPAC name of 9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide (CID 86693550) is 9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide.
What is the SMILES notation for 9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The canonical SMILES for 9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is CC1COc2ccc(C#C[C@@](C)(O)c3ccccn3)cc2-c2nc(C(N)=O)sc21.
What is the InChIKey of 9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
The InChIKey is HNVANCGEYCVUEJ-VOVKCACBSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-13-12-28-16-7-6-14(8-9-22(2,27)17-5-3-4-10-24-17)11-15(16)18-19(13)29-21(25-18)20(23)26/h3-7,10-11,13,27H,12H2,1-2H3,(H2,23,26)/t13?,22-/m1/s1.
What are the key properties of 9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide?
9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide has a molecular weight of 405.48 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R)-3-hydroxy-3-pyridin-2-ylbut-1-ynyl]-4-methyl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-2-carboxamide is sourced from PubChem (CID 86693550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).