(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

C15H16N4O3S — CID 100891522

IUPAC(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
SMILESC[C@H](C(=O)Nc1nncs1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C15H16N4O3S/c1-7(12(20)17-15-18-16-6-23-15)19-13(21)10-8-2-3-9(5-4-8)11(10)14(19)22/h2-3,6-11H,4-5H2,1H3,(H,17,18,20)/t7-,8+,9+,10-,11-/m1/s1
InChIKeyNHGXBDFHLKYHCN-ZKKRXERASA-N
MW332.39 g/mol
LogP1.06
Rot. Bonds3

About (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

(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 (PubChem CID 100891522) has the molecular formula C15H16N4O3S and a molecular weight of 332.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID100891522
Molecular FormulaC15H16N4O3S
Molecular Weight332.39 g/mol
Exact Mass332.09
IUPAC Name(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
SMILESC[C@H](C(=O)Nc1nncs1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1
InChIInChI=1S/C15H16N4O3S/c1-7(12(20)17-15-18-16-6-23-15)19-13(21)10-8-2-3-9(5-4-8)11(10)14(19)22/h2-3,6-11H,4-5H2,1H3,(H,17,18,20)/t7-,8+,9+,10-,11-/m1/s1
InChIKeyNHGXBDFHLKYHCN-ZKKRXERASA-N
XLogP1.06
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 51.06
H-Bond Donors ≤ 51
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

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
(2S)-N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304488
(3R)-3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-3-phenyl-N-(1,3,4-thiadiazol-2-yl)propanamide
CID 98305014
(2R)-N-(2,6-dimethylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]propanamide
CID 98304494
(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
(2R)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(3-methylphenyl)propanamide
CID 98304386
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(4-ethoxyphenyl)propanamide
CID 98304505
(2R)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 129450295
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-[[(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
2-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)-N-(2-methyl-4-nitrophenyl)propanamide
CID 53276809
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-hydroxy-2-pyridinyl)propanamide
CID 98208567

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](C(=O)Nc1nncs1)N1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2CC1.
What is the InChIKey of (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?
The InChIKey is NHGXBDFHLKYHCN-ZKKRXERASA-N. The full InChI is InChI=1S/C15H16N4O3S/c1-7(12(20)17-15-18-16-6-23-15)19-13(21)10-8-2-3-9(5-4-8)11(10)14(19)22/h2-3,6-11H,4-5H2,1H3,(H,17,18,20)/t7-,8+,9+,10-,11-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 332.39 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 100891522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).