4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C22H22N4O5S — CID 67050575

IUPAC4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC1(C)C(=O)NC(=O)N1c1nc2c(s1)CCOc1cc(C3=CCN(C(=O)O)CC3)ccc1-2
InChIInChI=1S/C22H22N4O5S/c1-22(2)18(27)24-19(28)26(22)20-23-17-14-4-3-13(11-15(14)31-10-7-16(17)32-20)12-5-8-25(9-6-12)21(29)30/h3-5,11H,6-10H2,1-2H3,(H,29,30)(H,24,27,28)
InChIKeyDHSIFXKBXIQKBS-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.35
Rot. Bonds2

About 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 67050575) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID67050575
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESCC1(C)C(=O)NC(=O)N1c1nc2c(s1)CCOc1cc(C3=CCN(C(=O)O)CC3)ccc1-2
InChIInChI=1S/C22H22N4O5S/c1-22(2)18(27)24-19(28)26(22)20-23-17-14-4-3-13(11-15(14)31-10-7-16(17)32-20)12-5-8-25(9-6-12)21(29)30/h3-5,11H,6-10H2,1-2H3,(H,29,30)(H,24,27,28)
InChIKeyDHSIFXKBXIQKBS-UHFFFAOYSA-N
XLogP3.35
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 67050575) is 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is CC1(C)C(=O)NC(=O)N1c1nc2c(s1)CCOc1cc(C3=CCN(C(=O)O)CC3)ccc1-2.
What is the InChIKey of 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is DHSIFXKBXIQKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-22(2)18(27)24-19(28)26(22)20-23-17-14-4-3-13(11-15(14)31-10-7-16(17)32-20)12-5-8-25(9-6-12)21(29)30/h3-5,11H,6-10H2,1-2H3,(H,29,30)(H,24,27,28).
What are the key properties of 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 454.51 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-4,5-dihydro-[1]benzoxepino[5,4-d][1,3]thiazol-8-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 67050575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).