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

C19H21N5O4S — CID 110212306

IUPAC2-(2',4-dioxospiro[3H-1,3-benzoxazine-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)c2ccccc2O3)s1
InChIInChI=1S/C19H21N5O4S/c1-11(16(26)20-18-23-22-12(2)29-18)24-10-9-19(8-7-15(24)25)21-17(27)13-5-3-4-6-14(13)28-19/h3-6,11H,7-10H2,1-2H3,(H,21,27)(H,20,23,26)
InChIKeyVGWVNBQXBQHNSO-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.70
Rot. Bonds3

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

2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 110212306) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID110212306
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name2-(2',4-dioxospiro[3H-1,3-benzoxazine-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)c2ccccc2O3)s1
InChIInChI=1S/C19H21N5O4S/c1-11(16(26)20-18-23-22-12(2)29-18)24-10-9-19(8-7-15(24)25)21-17(27)13-5-3-4-6-14(13)28-19/h3-6,11H,7-10H2,1-2H3,(H,21,27)(H,20,23,26)
InChIKeyVGWVNBQXBQHNSO-UHFFFAOYSA-N
XLogP1.70
TPSA113.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 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) is 2-(2',4-dioxospiro[3H-1,3-benzoxazine-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[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 2-(2',4-dioxospiro[3H-1,3-benzoxazine-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)c2ccccc2O3)s1.
What is the InChIKey of 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is VGWVNBQXBQHNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4S/c1-11(16(26)20-18-23-22-12(2)29-18)24-10-9-19(8-7-15(24)25)21-17(27)13-5-3-4-6-14(13)28-19/h3-6,11H,7-10H2,1-2H3,(H,21,27)(H,20,23,26).
What are the key properties of 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 415.48 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2',4-dioxospiro[3H-1,3-benzoxazine-2,5'-azepane]-1'-yl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 110212306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).