2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

C20H23N5OS — CID 58203976

IUPAC2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCCN3)ccc1-2
InChIInChI=1S/C20H23N5OS/c1-12(2)25-19(22-11-23-25)20-24-18-14-6-5-13(15-4-3-8-21-15)10-16(14)26-9-7-17(18)27-20/h5-6,10-12,15,21H,3-4,7-9H2,1-2H3
InChIKeySSALYFTWJFAWDV-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.01
Rot. Bonds3

About 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole

2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (PubChem CID 58203976) has the molecular formula C20H23N5OS and a molecular weight of 381.51 g/mol. Its IUPAC name is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
PubChem CID58203976
Molecular FormulaC20H23N5OS
Molecular Weight381.51 g/mol
Exact Mass381.16
IUPAC Name2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCCN3)ccc1-2
InChIInChI=1S/C20H23N5OS/c1-12(2)25-19(22-11-23-25)20-24-18-14-6-5-13(15-4-3-8-21-15)10-16(14)26-9-7-17(18)27-20/h5-6,10-12,15,21H,3-4,7-9H2,1-2H3
InChIKeySSALYFTWJFAWDV-UHFFFAOYSA-N
XLogP4.01
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The IUPAC name of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole (CID 58203976) is 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole.
What is the SMILES notation for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The canonical SMILES for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CCCN3)ccc1-2.
What is the InChIKey of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
The InChIKey is SSALYFTWJFAWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-12(2)25-19(22-11-23-25)20-24-18-14-6-5-13(15-4-3-8-21-15)10-16(14)26-9-7-17(18)27-20/h5-6,10-12,15,21H,3-4,7-9H2,1-2H3.
What are the key properties of 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole?
2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole has a molecular weight of 381.51 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-propan-2-yl-1,2,4-triazol-3-yl)-8-pyrrolidin-2-yl-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazole is sourced from PubChem (CID 58203976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).