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

C22H23N5O3S — CID 50740537

IUPAC1-[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
SMILESCCc1nnc(NC(=O)NCC(c2ccccc2)N2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIInChI=1S/C22H23N5O3S/c1-2-16-25-26-22(31-16)24-21(30)23-11-15(12-6-4-3-5-7-12)27-19(28)17-13-8-9-14(10-13)18(17)20(27)29/h3-9,13-15,17-18H,2,10-11H2,1H3,(H2,23,24,26,30)
InChIKeyBZMNFUMYFVAQIK-UHFFFAOYSA-N
MW437.53 g/mol
LogP2.77
Rot. Bonds6

About 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

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 (PubChem CID 50740537) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID50740537
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Name1-[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
SMILESCCc1nnc(NC(=O)NCC(c2ccccc2)N2C(=O)C3C4C=CC(C4)C3C2=O)s1
InChIInChI=1S/C22H23N5O3S/c1-2-16-25-26-22(31-16)24-21(30)23-11-15(12-6-4-3-5-7-12)27-19(28)17-13-8-9-14(10-13)18(17)20(27)29/h3-9,13-15,17-18H,2,10-11H2,1H3,(H2,23,24,26,30)
InChIKeyBZMNFUMYFVAQIK-UHFFFAOYSA-N
XLogP2.77
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 52.77
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'}

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Related Compounds

(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-phenylpropanamide
CID 98208742
3-[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-phenylethyl]-1,1-diethylurea
CID 50740552
2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methylsulfanylbutanamide
CID 50740192
(3R)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-phenylpropanamide
CID 98146835
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 50740512
1-[2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]ethyl]-3-(5-propyl-1,3,4-thiadiazol-2-yl)urea
CID 98125248
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
(3S)-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 98305028
(3R)-3-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 129450244
(2S)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 124712035
1-[(1,3-dioxoisoindol-2-yl)methyl]-3-(5-ethyl-1,3,4-thiadiazol-2-yl)urea
CID 19259014
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(4-methylphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54774779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnc(NC(=O)NCC(c2ccccc2)N2C(=O)C3C4C=CC(C4)C3C2=O)s1.
What is the InChIKey of 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?
The InChIKey is BZMNFUMYFVAQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-2-16-25-26-22(31-16)24-21(30)23-11-15(12-6-4-3-5-7-12)27-19(28)17-13-8-9-14(10-13)18(17)20(27)29/h3-9,13-15,17-18H,2,10-11H2,1H3,(H2,23,24,26,30).
What are the key properties of 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?
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 has a molecular weight of 437.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 50740537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).