1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

C22H23N5O3S — CID 66491077

IUPAC1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCc1nnc(NC(=O)NCc2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2)s1
InChIInChI=1S/C22H23N5O3S/c1-2-16-25-26-22(31-16)24-21(30)23-11-12-3-9-15(10-4-12)27-19(28)17-13-5-6-14(8-7-13)18(17)20(27)29/h3-6,9-10,13-14,17-18H,2,7-8,11H2,1H3,(H2,23,24,26,30)
InChIKeyFHMAEAVMGDVMEW-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.12
Rot. Bonds5

About 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea

1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea (PubChem CID 66491077) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
PubChem CID66491077
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
SMILESCCc1nnc(NC(=O)NCc2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2)s1
InChIInChI=1S/C22H23N5O3S/c1-2-16-25-26-22(31-16)24-21(30)23-11-12-3-9-15(10-4-12)27-19(28)17-13-5-6-14(8-7-13)18(17)20(27)29/h3-6,9-10,13-14,17-18H,2,7-8,11H2,1H3,(H2,23,24,26,30)
InChIKeyFHMAEAVMGDVMEW-UHFFFAOYSA-N
XLogP3.12
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea with MolForge

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Related Compounds

2-[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 66491183
1-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 98305442
N-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-2,6-dimethylpiperidine-1-carboxamide
CID 66491090
1-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]-3-(4-methylphenyl)urea
CID 66491172
1-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 50740537
1-(4-bromophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea
CID 66491106
1-(4-chlorophenyl)-3-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]urea
CID 66491102
1-[(1S)-1-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 98305366
2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 66491050
N-benzyl-4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzamide
CID 53276683
4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 3601440
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 66491232

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea (CID 66491077) is 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea is CCc1nnc(NC(=O)NCc2ccc(N3C(=O)C4C5C=CC(CC5)C4C3=O)cc2)s1.
What is the InChIKey of 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
The InChIKey is FHMAEAVMGDVMEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-2-16-25-26-22(31-16)24-21(30)23-11-12-3-9-15(10-4-12)27-19(28)17-13-5-6-14(8-7-13)18(17)20(27)29/h3-6,9-10,13-14,17-18H,2,7-8,11H2,1H3,(H2,23,24,26,30).
What are the key properties of 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea?
1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea has a molecular weight of 437.53 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)phenyl]methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 66491077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).