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

C20H18N6O3S — CID 58203691

IUPAC5-[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
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(-c3c[nH]c(=O)[nH]c3=O)cc1-2
InChIInChI=1S/C20H18N6O3S/c1-10(2)26-17(22-9-23-26)19-24-16-12-7-11(13-8-21-20(28)25-18(13)27)3-4-14(12)29-6-5-15(16)30-19/h3-4,7-10H,5-6H2,1-2H3,(H2,21,25,27,28)
InChIKeyYWUIXHGPNUPJIB-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.63
Rot. Bonds3

About 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

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 (PubChem CID 58203691) has the molecular formula C20H18N6O3S and a molecular weight of 422.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[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
PubChem CID58203691
Molecular FormulaC20H18N6O3S
Molecular Weight422.47 g/mol
Exact Mass422.12
IUPAC Name5-[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
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(-c3c[nH]c(=O)[nH]c3=O)cc1-2
InChIInChI=1S/C20H18N6O3S/c1-10(2)26-17(22-9-23-26)19-24-16-12-7-11(13-8-21-20(28)25-18(13)27)3-4-14(12)29-6-5-15(16)30-19/h3-4,7-10H,5-6H2,1-2H3,(H2,21,25,27,28)
InChIKeyYWUIXHGPNUPJIB-UHFFFAOYSA-N
XLogP2.63
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
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
[2-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]methanamine
CID 58204016

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1ncnc1-c1nc2c(s1)CCOc1ccc(-c3c[nH]c(=O)[nH]c3=O)cc1-2.
What is the InChIKey of 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?
The InChIKey is YWUIXHGPNUPJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O3S/c1-10(2)26-17(22-9-23-26)19-24-16-12-7-11(13-8-21-20(28)25-18(13)27)3-4-14(12)29-6-5-15(16)30-19/h3-4,7-10H,5-6H2,1-2H3,(H2,21,25,27,28).
What are the key properties of 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?
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 has a molecular weight of 422.47 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58203691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).