2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

C16H17N3O3S — CID 94017865

IUPAC2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
SMILESCc1csc(CNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)n1
InChIInChI=1S/C16H17N3O3S/c1-10-9-23-15(18-10)7-17-14(20)8-19-12-5-3-4-6-13(12)22-11(2)16(19)21/h3-6,9,11H,7-8H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyZIWYJKYSVWKFQQ-NSHDSACASA-N
MW331.40 g/mol
LogP1.88
Rot. Bonds4

About 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide

2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide (PubChem CID 94017865) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
PubChem CID94017865
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide
SMILESCc1csc(CNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)n1
InChIInChI=1S/C16H17N3O3S/c1-10-9-23-15(18-10)7-17-14(20)8-19-12-5-3-4-6-13(12)22-11(2)16(19)21/h3-6,9,11H,7-8H2,1-2H3,(H,17,20)/t11-/m0/s1
InChIKeyZIWYJKYSVWKFQQ-NSHDSACASA-N
XLogP1.88
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide with MolForge

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Related Compounds

2-[[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245083
N-[[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 51125076
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 18132597
N-butyl-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 18132070
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 51535849
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-prop-2-enylacetamide
CID 7437477
N-[2-(methylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119502456
N-[2-(ethylamino)ethyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119507397
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
N-(2-amino-2-phenylethyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119528686
N-[[2-(imidazol-1-ylmethyl)phenyl]methyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 138993036

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The IUPAC name of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide (CID 94017865) is 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide.
What is the SMILES notation for 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The canonical SMILES for 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide is Cc1csc(CNC(=O)CN2C(=O)[C@H](C)Oc3ccccc32)n1.
What is the InChIKey of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
The InChIKey is ZIWYJKYSVWKFQQ-NSHDSACASA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-9-23-15(18-10)7-17-14(20)8-19-12-5-3-4-6-13(12)22-11(2)16(19)21/h3-6,9,11H,7-8H2,1-2H3,(H,17,20)/t11-/m0/s1.
What are the key properties of 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide?
2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide has a molecular weight of 331.40 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]acetamide is sourced from PubChem (CID 94017865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).