1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one

C16H18N2O2S — CID 71979710

IUPAC1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCc1ccc2c(c1)OC(C)CN2C(=O)CCc1cscn1
InChIInChI=1S/C16H18N2O2S/c1-11-3-5-14-15(7-11)20-12(2)8-18(14)16(19)6-4-13-9-21-10-17-13/h3,5,7,9-10,12H,4,6,8H2,1-2H3
InChIKeyLHYSEHNNFWVBTG-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.20
Rot. Bonds3

About 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one

1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one (PubChem CID 71979710) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one
PubChem CID71979710
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one
SMILESCc1ccc2c(c1)OC(C)CN2C(=O)CCc1cscn1
InChIInChI=1S/C16H18N2O2S/c1-11-3-5-14-15(7-11)20-12(2)8-18(14)16(19)6-4-13-9-21-10-17-13/h3,5,7,9-10,12H,4,6,8H2,1-2H3
InChIKeyLHYSEHNNFWVBTG-UHFFFAOYSA-N
XLogP3.20
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The IUPAC name of 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one (CID 71979710) is 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one.
What is the SMILES notation for 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The canonical SMILES for 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one is Cc1ccc2c(c1)OC(C)CN2C(=O)CCc1cscn1.
What is the InChIKey of 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
The InChIKey is LHYSEHNNFWVBTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11-3-5-14-15(7-11)20-12(2)8-18(14)16(19)6-4-13-9-21-10-17-13/h3,5,7,9-10,12H,4,6,8H2,1-2H3.
What are the key properties of 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one?
1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one has a molecular weight of 302.40 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,7-dimethyl-2,3-dihydro-1,4-benzoxazin-4-yl)-3-(1,3-thiazol-4-yl)propan-1-one is sourced from PubChem (CID 71979710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).