(2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one

C18H23N3O2S — CID 97334435

IUPAC(2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2cc([C@H](C)NCCc3csc(C)n3)ccc2NC1=O
InChIInChI=1S/C18H23N3O2S/c1-4-16-18(22)21-15-6-5-13(9-17(15)23-16)11(2)19-8-7-14-10-24-12(3)20-14/h5-6,9-11,16,19H,4,7-8H2,1-3H3,(H,21,22)/t11-,16-/m0/s1
InChIKeyAEUOPIMGRZZFEE-ZBEGNZNMSA-N
MW345.47 g/mol
LogP3.45
Rot. Bonds6

About (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one

(2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 97334435) has the molecular formula C18H23N3O2S and a molecular weight of 345.47 g/mol. Its IUPAC name is (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID97334435
Molecular FormulaC18H23N3O2S
Molecular Weight345.47 g/mol
Exact Mass345.15
IUPAC Name(2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC[C@@H]1Oc2cc([C@H](C)NCCc3csc(C)n3)ccc2NC1=O
InChIInChI=1S/C18H23N3O2S/c1-4-16-18(22)21-15-6-5-13(9-17(15)23-16)11(2)19-8-7-14-10-24-12(3)20-14/h5-6,9-11,16,19H,4,7-8H2,1-3H3,(H,21,22)/t11-,16-/m0/s1
InChIKeyAEUOPIMGRZZFEE-ZBEGNZNMSA-N
XLogP3.45
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777111
1-(4-iodophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777228
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(4-propoxyphenyl)ethanamine
CID 103777249
1-(3-bromophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 113246949
2-ethyl-6-propan-2-yl-4H-1,4-benzoxazin-3-one
CID 82177336
1-(furan-3-yl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103777253
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-thiophen-3-ylethanamine
CID 103777232
N'-[1-(2-ethyl-3-oxo-4H-1,4-benzoxazin-7-yl)ethyl]-N-quinolin-8-yloxamide
CID 167767848
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(2,4,5-trimethylphenyl)ethanamine
CID 103777248
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-(1H-pyrazol-5-yl)ethanamine
CID 106038951
1-(2,4-dichlorophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 103776206
N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 103777178

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one (CID 97334435) is (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one is CC[C@@H]1Oc2cc([C@H](C)NCCc3csc(C)n3)ccc2NC1=O.
What is the InChIKey of (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is AEUOPIMGRZZFEE-ZBEGNZNMSA-N. The full InChI is InChI=1S/C18H23N3O2S/c1-4-16-18(22)21-15-6-5-13(9-17(15)23-16)11(2)19-8-7-14-10-24-12(3)20-14/h5-6,9-11,16,19H,4,7-8H2,1-3H3,(H,21,22)/t11-,16-/m0/s1.
What are the key properties of (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one?
(2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 345.47 g/mol, XLogP of 3.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-7-[(1S)-1-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 97334435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).