2-amino-2-methyl-1-[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]propan-1-one

C23H28N6O2S — CID 58203789

IUPAC2-amino-2-methyl-1-[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]propan-1-one
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)C(C)(C)N)C3)ccc1-2
InChIInChI=1S/C23H28N6O2S/c1-13(2)29-20(25-12-26-29)21-27-19-16-6-5-14(9-17(16)31-8-7-18(19)32-21)15-10-28(11-15)22(30)23(3,4)24/h5-6,9,12-13,15H,7-8,10-11,24H2,1-4H3
InChIKeyWMLSPOGDBZDOMR-UHFFFAOYSA-N
MW452.58 g/mol
LogP3.25
Rot. Bonds4

About 2-amino-2-methyl-1-[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]propan-1-one

2-amino-2-methyl-1-[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]propan-1-one (PubChem CID 58203789) has the molecular formula C23H28N6O2S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2-amino-2-methyl-1-[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]propan-1-one.

Molecular Properties

Compound Name2-amino-2-methyl-1-[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]propan-1-one
PubChem CID58203789
Molecular FormulaC23H28N6O2S
Molecular Weight452.58 g/mol
Exact Mass452.20
IUPAC Name2-amino-2-methyl-1-[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]propan-1-one
SMILESCC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)C(C)(C)N)C3)ccc1-2
InChIInChI=1S/C23H28N6O2S/c1-13(2)29-20(25-12-26-29)21-27-19-16-6-5-14(9-17(16)31-8-7-18(19)32-21)15-10-28(11-15)22(30)23(3,4)24/h5-6,9,12-13,15H,7-8,10-11,24H2,1-4H3
InChIKeyWMLSPOGDBZDOMR-UHFFFAOYSA-N
XLogP3.25
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-2-methyl-1-[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]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-1-[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]propan-1-one?
The IUPAC name of 2-amino-2-methyl-1-[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]propan-1-one (CID 58203789) is 2-amino-2-methyl-1-[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]propan-1-one.
What is the SMILES notation for 2-amino-2-methyl-1-[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]propan-1-one?
The canonical SMILES for 2-amino-2-methyl-1-[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]propan-1-one is CC(C)n1ncnc1-c1nc2c(s1)CCOc1cc(C3CN(C(=O)C(C)(C)N)C3)ccc1-2.
What is the InChIKey of 2-amino-2-methyl-1-[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]propan-1-one?
The InChIKey is WMLSPOGDBZDOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O2S/c1-13(2)29-20(25-12-26-29)21-27-19-16-6-5-14(9-17(16)31-8-7-18(19)32-21)15-10-28(11-15)22(30)23(3,4)24/h5-6,9,12-13,15H,7-8,10-11,24H2,1-4H3.
What are the key properties of 2-amino-2-methyl-1-[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]propan-1-one?
2-amino-2-methyl-1-[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]propan-1-one has a molecular weight of 452.58 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-1-[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]propan-1-one is sourced from PubChem (CID 58203789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).