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)acetamide

C16H18N4O3S — CID 100548965

IUPAC2-[(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)acetamide
SMILESCCCc1nnc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)s1
InChIInChI=1S/C16H18N4O3S/c1-2-3-11-18-19-16(24-11)17-10(21)7-20-14(22)12-8-4-5-9(6-8)13(12)15(20)23/h4-5,8-9,12-13H,2-3,6-7H2,1H3,(H,17,19,21)/t8-,9-,12+,13+/m0/s1
InChIKeyVPEGOZPEWSTGEE-RBJBARPLSA-N
MW346.41 g/mol
LogP1.24
Rot. Bonds5

About 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)acetamide

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)acetamide (PubChem CID 100548965) has the molecular formula C16H18N4O3S and a molecular weight of 346.41 g/mol. Its IUPAC name is 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)acetamide.

Molecular Properties

Compound Name2-[(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)acetamide
PubChem CID100548965
Molecular FormulaC16H18N4O3S
Molecular Weight346.41 g/mol
Exact Mass346.11
IUPAC Name2-[(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)acetamide
SMILESCCCc1nnc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)s1
InChIInChI=1S/C16H18N4O3S/c1-2-3-11-18-19-16(24-11)17-10(21)7-20-14(22)12-8-4-5-9(6-8)13(12)15(20)23/h4-5,8-9,12-13H,2-3,6-7H2,1H3,(H,17,19,21)/t8-,9-,12+,13+/m0/s1
InChIKeyVPEGOZPEWSTGEE-RBJBARPLSA-N
XLogP1.24
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.24
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'}

Analyze 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)acetamide with MolForge

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Related Compounds

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
(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-[[(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-(5-methylfuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775032
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-(5-nitrofuran-2-yl)-N-(5-propyl-1,3,4-thiadiazol-2-yl)propanamide
CID 54775286
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-[(1R,2S,6S,7R,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 98113813
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
CID 98149010
2-[(1R,2S,6R,7S,8S,10S)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 98113815
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
CID 98090949
N-butyl-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetamide
CID 47099534
2-tert-butylsulfanyl-N-(5-propyl-1,3,4-thiadiazol-2-yl)acetamide
CID 78792540

Frequently Asked Questions

What is the IUPAC name of 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)acetamide?
The IUPAC name of 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)acetamide (CID 100548965) is 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)acetamide.
What is the SMILES notation for 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)acetamide?
The canonical SMILES for 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)acetamide is CCCc1nnc(NC(=O)CN2C(=O)[C@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)s1.
What is the InChIKey of 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)acetamide?
The InChIKey is VPEGOZPEWSTGEE-RBJBARPLSA-N. The full InChI is InChI=1S/C16H18N4O3S/c1-2-3-11-18-19-16(24-11)17-10(21)7-20-14(22)12-8-4-5-9(6-8)13(12)15(20)23/h4-5,8-9,12-13H,2-3,6-7H2,1H3,(H,17,19,21)/t8-,9-,12+,13+/m0/s1.
What are the key properties of 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)acetamide?
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)acetamide has a molecular weight of 346.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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)acetamide is sourced from PubChem (CID 100548965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).