2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C19H22N6O3S — CID 110212353

IUPAC2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)C(C)N2CCC3(CCC2=O)NC(=O)c2ccccc2N3)s1
InChIInChI=1S/C19H22N6O3S/c1-11(16(27)20-18-24-23-12(2)29-18)25-10-9-19(8-7-15(25)26)21-14-6-4-3-5-13(14)17(28)22-19/h3-6,11,21H,7-10H2,1-2H3,(H,22,28)(H,20,24,27)
InChIKeyZEJNCSODHLAHCI-UHFFFAOYSA-N
MW414.49 g/mol
LogP1.74
Rot. Bonds3

About 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 110212353) has the molecular formula C19H22N6O3S and a molecular weight of 414.49 g/mol. Its IUPAC name is 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID110212353
Molecular FormulaC19H22N6O3S
Molecular Weight414.49 g/mol
Exact Mass414.15
IUPAC Name2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)C(C)N2CCC3(CCC2=O)NC(=O)c2ccccc2N3)s1
InChIInChI=1S/C19H22N6O3S/c1-11(16(27)20-18-24-23-12(2)29-18)25-10-9-19(8-7-15(25)26)21-14-6-4-3-5-13(14)17(28)22-19/h3-6,11,21H,7-10H2,1-2H3,(H,22,28)(H,20,24,27)
InChIKeyZEJNCSODHLAHCI-UHFFFAOYSA-N
XLogP1.74
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(2R)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)propanamide
CID 95793794
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 110212306
(2R)-N-cyclobutyl-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanamide
CID 95793739
ethyl (2S)-2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]propanoate
CID 95793434
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[(2-fluorophenyl)methyl]propanamide
CID 46962515
1'-(1-oxo-1-piperidin-1-ylpropan-2-yl)spiro[1,3-dihydroquinazoline-2,5'-azepane]-2',4-dione
CID 110212312
(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 95794830
(2R)-2-[(2S)-7-methyl-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]-N-(2-pyridin-4-ylethyl)propanamide
CID 95794868
(2R)-2-(1-methylidene-3-oxoisoindol-2-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 94017800
ethyl 2-[(2S)-2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl]acetate
CID 51595581
(2R)-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)propanamide
CID 100831135
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-[4-(furan-2-yl)butan-2-yl]acetamide
CID 110211965

Frequently Asked Questions

What is the IUPAC name of 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 110212353) is 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1nnc(NC(=O)C(C)N2CCC3(CCC2=O)NC(=O)c2ccccc2N3)s1.
What is the InChIKey of 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is ZEJNCSODHLAHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O3S/c1-11(16(27)20-18-24-23-12(2)29-18)25-10-9-19(8-7-15(25)26)21-14-6-4-3-5-13(14)17(28)22-19/h3-6,11,21H,7-10H2,1-2H3,(H,22,28)(H,20,24,27).
What are the key properties of 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 414.49 g/mol, XLogP of 1.74, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',4-dioxospiro[1,3-dihydroquinazoline-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 110212353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).