N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide

C18H17N5O4S2 — CID 28696040

IUPACN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCOCc1nnc(NC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)s1
InChIInChI=1S/C18H17N5O4S2/c1-10-19-12(9-28-10)11-3-4-14-13(5-11)23(17(25)8-27-14)6-15(24)20-18-22-21-16(29-18)7-26-2/h3-5,9H,6-8H2,1-2H3,(H,20,22,24)
InChIKeyPIBCIQIHLPYUGT-UHFFFAOYSA-N
MW431.50 g/mol
LogP2.48
Rot. Bonds6

About N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (PubChem CID 28696040) has the molecular formula C18H17N5O4S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.

Molecular Properties

Compound NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
PubChem CID28696040
Molecular FormulaC18H17N5O4S2
Molecular Weight431.50 g/mol
Exact Mass431.07
IUPAC NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
SMILESCOCc1nnc(NC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)s1
InChIInChI=1S/C18H17N5O4S2/c1-10-19-12(9-28-10)11-3-4-14-13(5-11)23(17(25)8-27-14)6-15(24)20-18-22-21-16(29-18)7-26-2/h3-5,9H,6-8H2,1-2H3,(H,20,22,24)
InChIKeyPIBCIQIHLPYUGT-UHFFFAOYSA-N
XLogP2.48
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide with MolForge

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Related Compounds

dimethyl 3-methyl-5-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]thiophene-2,4-dicarboxylate
CID 28695873
N-(3-methylphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695748
2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695856
N-(4-ethoxyphenyl)-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695772
4-[[2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetyl]amino]benzoic acid
CID 28695753
cyclopentyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695963
2,2-dimethyl-3-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 28898249
N-[4-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-1,3-thiazol-2-yl]propanamide
CID 20995409
2-propoxyethyl 2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 28695956
N-[2-(3,4-diethoxyphenyl)ethyl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28695901
4-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]butanoic acid
CID 28897428
4-[(2R)-2,3-dihydroxypropyl]-6-(2-methyl-1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 28696030

Frequently Asked Questions

What is the IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide (CID 28696040) is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide.
What is the SMILES notation for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The canonical SMILES for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is COCc1nnc(NC(=O)CN2C(=O)COc3ccc(-c4csc(C)n4)cc32)s1.
What is the InChIKey of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
The InChIKey is PIBCIQIHLPYUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S2/c1-10-19-12(9-28-10)11-3-4-14-13(5-11)23(17(25)8-27-14)6-15(24)20-18-22-21-16(29-18)7-26-2/h3-5,9H,6-8H2,1-2H3,(H,20,22,24).
What are the key properties of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide?
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide has a molecular weight of 431.50 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-[6-(2-methyl-1,3-thiazol-4-yl)-3-oxo-1,4-benzoxazin-4-yl]acetamide is sourced from PubChem (CID 28696040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).