N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide

C16H17N3O3S — CID 20995386

IUPACN-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)c(C)s1
InChIInChI=1S/C16H17N3O3S/c1-3-4-13(20)18-16-19-15(9(2)23-16)10-5-6-12-11(7-10)17-14(21)8-22-12/h5-7H,3-4,8H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyUUGRODBCQIVUIO-UHFFFAOYSA-N
MW331.40 g/mol
LogP3.19
Rot. Bonds4

About N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide

N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide (PubChem CID 20995386) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
PubChem CID20995386
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)c(C)s1
InChIInChI=1S/C16H17N3O3S/c1-3-4-13(20)18-16-19-15(9(2)23-16)10-5-6-12-11(7-10)17-14(21)8-22-12/h5-7H,3-4,8H2,1-2H3,(H,17,21)(H,18,19,20)
InChIKeyUUGRODBCQIVUIO-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-butyl-N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 20995393
N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 20995404
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 20997449
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-5-methyl-1,3-thiazol-2-yl]-3-(4-methylphenyl)propanamide
CID 21009026
3-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 20995327
5-methyl-6-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-propylimidazo[2,1-b][1,3]thiazole-2-carboxylic acid
CID 82035773
N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 19172938
N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]pentanamide
CID 19210425
(2S)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431353
(2R)-2-methyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide
CID 1431352
3-cyclohexyl-N-[4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995330
4-butyl-N-[5-methyl-4-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 21001962

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The IUPAC name of N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide (CID 20995386) is N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The canonical SMILES for N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide is CCCC(=O)Nc1nc(-c2ccc3c(c2)NC(=O)CO3)c(C)s1.
What is the InChIKey of N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
The InChIKey is UUGRODBCQIVUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-3-4-13(20)18-16-19-15(9(2)23-16)10-5-6-12-11(7-10)17-14(21)8-22-12/h5-7H,3-4,8H2,1-2H3,(H,17,21)(H,18,19,20).
What are the key properties of N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide?
N-[5-methyl-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 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 20995386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).