1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one

C22H21N5O2S — CID 58203748

IUPAC1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(-c3ccn(C)c(=O)c3)cc1-2
InChIInChI=1S/C22H21N5O2S/c1-13(2)27-21(23-12-24-27)22-25-20-16-10-14(15-6-8-26(3)19(28)11-15)4-5-17(16)29-9-7-18(20)30-22/h4-6,8,10-13H,7,9H2,1-3H3
InChIKeySCOWATNWKRHCSI-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.95
Rot. Bonds3

About 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one

1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one (PubChem CID 58203748) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one.

Molecular Properties

Compound Name1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one
PubChem CID58203748
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(-c3ccn(C)c(=O)c3)cc1-2
InChIInChI=1S/C22H21N5O2S/c1-13(2)27-21(23-12-24-27)22-25-20-16-10-14(15-6-8-26(3)19(28)11-15)4-5-17(16)29-9-7-18(20)30-22/h4-6,8,10-13H,7,9H2,1-3H3
InChIKeySCOWATNWKRHCSI-UHFFFAOYSA-N
XLogP3.95
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one with MolForge

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Related Compounds

5-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]-1H-pyrimidine-2,4-dione
CID 58203691
9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 53234979
8-ethenyl-2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole;2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole-8-carbaldehyde
CID 162010275
2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]azetidin-1-yl]sulfonylethanol
CID 58204106
tert-butyl 4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]piperidine-1-carboxylate
CID 58204086
N-methyl-2-[3-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]azetidin-1-yl]ethanesulfonamide
CID 58203980
2-[4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]piperidin-1-yl]propanamide
CID 123910802
8-bromo-2-[2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 58204111
2-(5-methyl-2-propan-2-yl-1,2,4-triazol-3-yl)-8-[(3R)-piperidin-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 67050642
9-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(5-propan-2-yl-1H-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
CID 90113698
3-[8-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-2-yl]-4-propan-2-yl-1H-1,2,4-triazol-5-one
CID 58203695
methyl N-[2-(4-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]carbamate
CID 53234422

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one?
The IUPAC name of 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one (CID 58203748) is 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one.
What is the SMILES notation for 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one?
The canonical SMILES for 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one is CC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(-c3ccn(C)c(=O)c3)cc1-2.
What is the InChIKey of 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one?
The InChIKey is SCOWATNWKRHCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-13(2)27-21(23-12-24-27)22-25-20-16-10-14(15-6-8-26(3)19(28)11-15)4-5-17(16)29-9-7-18(20)30-22/h4-6,8,10-13H,7,9H2,1-3H3.
What are the key properties of 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one?
1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one has a molecular weight of 419.51 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(2-propan-2-yl-1,2,4-triazol-3-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-9-yl]pyridin-2-one is sourced from PubChem (CID 58203748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).