2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide

C16H17N3O3S — CID 3227517

IUPAC2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESCCC(C)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C16H17N3O3S/c1-3-9(2)15(21)19-16-18-12(8-23-16)10-4-5-13-11(6-10)17-14(20)7-22-13/h4-6,8-9H,3,7H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeyBAXYYOHGCBHUOO-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.13
Rot. Bonds4

About 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide

2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 3227517) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID3227517
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESCCC(C)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1
InChIInChI=1S/C16H17N3O3S/c1-3-9(2)15(21)19-16-18-12(8-23-16)10-4-5-13-11(6-10)17-14(20)7-22-13/h4-6,8-9H,3,7H2,1-2H3,(H,17,20)(H,18,19,21)
InChIKeyBAXYYOHGCBHUOO-UHFFFAOYSA-N
XLogP3.13
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide (CID 3227517) is 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide is CCC(C)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1.
What is the InChIKey of 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is BAXYYOHGCBHUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-3-9(2)15(21)19-16-18-12(8-23-16)10-4-5-13-11(6-10)17-14(20)7-22-13/h4-6,8-9H,3,7H2,1-2H3,(H,17,20)(H,18,19,21).
What are the key properties of 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide has a molecular weight of 331.40 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 3227517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).