2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

C22H22N4O3S — CID 24586548

IUPAC2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)C1=O
InChIInChI=1S/C22H22N4O3S/c1-13(2)15-8-10-16(11-9-15)20-24-25-22(30-20)23-19(27)12-26-17-6-4-5-7-18(17)29-14(3)21(26)28/h4-11,13-14H,12H2,1-3H3,(H,23,25,27)
InChIKeyVEQGHDWGKIJMQR-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.08
Rot. Bonds5

About 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 24586548) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID24586548
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC Name2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC1Oc2ccccc2N(CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)C1=O
InChIInChI=1S/C22H22N4O3S/c1-13(2)15-8-10-16(11-9-15)20-24-25-22(30-20)23-19(27)12-26-17-6-4-5-7-18(17)29-14(3)21(26)28/h4-11,13-14H,12H2,1-3H3,(H,23,25,27)
InChIKeyVEQGHDWGKIJMQR-UHFFFAOYSA-N
XLogP4.08
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 17449384
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(4-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 18132597
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylacetamide
CID 7437484
(2S)-4-acetyl-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41183265
N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 33040945
N-[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 112806734
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 23410212
N-(6-ethyl-2-methylpyrimidin-4-yl)-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 124607935
2-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzamide
CID 23409985
2-(4-methyl-1-oxophthalazin-2-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 25493110
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009
N-[(2S)-butan-2-yl]-2-[(2S)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 28522105

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide (CID 24586548) is 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is CC1Oc2ccccc2N(CC(=O)Nc2nnc(-c3ccc(C(C)C)cc3)s2)C1=O.
What is the InChIKey of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VEQGHDWGKIJMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-13(2)15-8-10-16(11-9-15)20-24-25-22(30-20)23-19(27)12-26-17-6-4-5-7-18(17)29-14(3)21(26)28/h4-11,13-14H,12H2,1-3H3,(H,23,25,27).
What are the key properties of 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide?
2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 422.51 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 24586548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).