1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

C13H13N5O3S — CID 98143924

IUPAC1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nncs1
InChIInChI=1S/C13H13N5O3S/c19-10-8-6-1-2-7(3-6)9(8)11(20)18(10)4-14-12(21)16-13-17-15-5-22-13/h1-2,5-9H,3-4H2,(H2,14,16,17,21)/t6-,7-,8-,9+/m0/s1
InChIKeyIVHYUQDKEMZHSK-XSPKLOCKSA-N
MW319.35 g/mol
LogP0.42
Rot. Bonds3

About 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 98143924) has the molecular formula C13H13N5O3S and a molecular weight of 319.35 g/mol. Its IUPAC name is 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID98143924
Molecular FormulaC13H13N5O3S
Molecular Weight319.35 g/mol
Exact Mass319.07
IUPAC Name1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nncs1
InChIInChI=1S/C13H13N5O3S/c19-10-8-6-1-2-7(3-6)9(8)11(20)18(10)4-14-12(21)16-13-17-15-5-22-13/h1-2,5-9H,3-4H2,(H2,14,16,17,21)/t6-,7-,8-,9+/m0/s1
InChIKeyIVHYUQDKEMZHSK-XSPKLOCKSA-N
XLogP0.42
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 50.42
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-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea with MolForge

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Related Compounds

1-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 5309843
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
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
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99806235
(1S,2S,3R,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 50936593
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
2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98054646
2-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 91653717
2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 53276725
(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 100891522
1-(4-chlorophenyl)-3-[[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 98305408
1-(4-bromophenyl)-3-[[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]methyl]urea
CID 129450179

Frequently Asked Questions

What is the IUPAC name of 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 98143924) is 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is O=C(NCN1C(=O)[C@@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)Nc1nncs1.
What is the InChIKey of 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is IVHYUQDKEMZHSK-XSPKLOCKSA-N. The full InChI is InChI=1S/C13H13N5O3S/c19-10-8-6-1-2-7(3-6)9(8)11(20)18(10)4-14-12(21)16-13-17-15-5-22-13/h1-2,5-9H,3-4H2,(H2,14,16,17,21)/t6-,7-,8-,9+/m0/s1.
What are the key properties of 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 319.35 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 98143924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).