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

C16H17N3O3S — CID 1431352

IUPAC(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESCC[C@@H](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)/t9-/m1/s1
InChIKeyBAXYYOHGCBHUOO-SECBINFHSA-N
MW331.40 g/mol
LogP3.13
Rot. Bonds4

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

(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 1431352) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is (2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID1431352
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC Name(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESCC[C@@H](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)/t9-/m1/s1
InChIKeyBAXYYOHGCBHUOO-SECBINFHSA-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 (2R)-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

Related Compounds

(2S)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431353
3-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995327
6-[2-(2-methylpropylamino)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 7529091
6-oxo-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1H-pyridazine-3-carboxamide
CID 146021862
2-(2,4-difluorophenyl)-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]acetamide
CID 146021834
4-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiadiazole-5-carboxamide
CID 146021815
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]isoquinoline-1-carboxamide
CID 146021832
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-2-pyridin-3-ylacetamide
CID 146021487
3-cyclohexyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995330
N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-3-phenylsulfanylpropanamide
CID 146021892
5-cyclopropyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]-1H-pyrazole-3-carboxamide
CID 146021897
6-[2-(hydroxymethyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 116867442

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of (2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide (CID 1431352) is (2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for (2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for (2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide is CC[C@@H](C)C(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)cs1.
What is the InChIKey of (2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is BAXYYOHGCBHUOO-SECBINFHSA-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)/t9-/m1/s1.
What are the key properties of (2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
(2R)-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 (2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 1431352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).