N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide

C14H15N5O2S — CID 98201867

IUPACN-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide
SMILESO=CNc1nnc(N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)s1
InChIInChI=1S/C14H15N5O2S/c20-8-15-13-16-17-14(22-13)18-5-9-4-10(7-18)11-2-1-3-12(21)19(11)6-9/h1-3,8-10H,4-7H2,(H,15,16,20)/t9-,10-/m1/s1
InChIKeyLQKIONHUTQCAIX-NXEZZACHSA-N
MW317.37 g/mol
LogP0.89
Rot. Bonds3

About N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide

N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide (PubChem CID 98201867) has the molecular formula C14H15N5O2S and a molecular weight of 317.37 g/mol. Its IUPAC name is N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide.

Molecular Properties

Compound NameN-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide
PubChem CID98201867
Molecular FormulaC14H15N5O2S
Molecular Weight317.37 g/mol
Exact Mass317.09
IUPAC NameN-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide
SMILESO=CNc1nnc(N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)s1
InChIInChI=1S/C14H15N5O2S/c20-8-15-13-16-17-14(22-13)18-5-9-4-10(7-18)11-2-1-3-12(21)19(11)6-9/h1-3,8-10H,4-7H2,(H,15,16,20)/t9-,10-/m1/s1
InChIKeyLQKIONHUTQCAIX-NXEZZACHSA-N
XLogP0.89
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide with MolForge

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Related Compounds

2,5-bis[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]cyclohexa-2,5-diene-1,4-dione
CID 15485556
11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 5302799
(1S,9R)-11-(4,6-dithiomorpholin-4-yl-1,3,5-triazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 26370611
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
11-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3804665
(1R,9R)-11-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6568069
4-oxo-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pyrido[1,2-a]pyrimidine-3-carbaldehyde
CID 23945662
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
N-(5-ethyl-1,3-thiazol-2-yl)-2-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 98229661
N-(5-ethyl-1,3-thiazol-2-yl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)acetamide
CID 20975233
5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde
CID 4836044
(1S,9R)-11-(3-methoxypyrazin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131905629

Frequently Asked Questions

What is the IUPAC name of N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide?
The IUPAC name of N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide (CID 98201867) is N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide.
What is the SMILES notation for N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide?
The canonical SMILES for N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide is O=CNc1nnc(N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)s1.
What is the InChIKey of N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide?
The InChIKey is LQKIONHUTQCAIX-NXEZZACHSA-N. The full InChI is InChI=1S/C14H15N5O2S/c20-8-15-13-16-17-14(22-13)18-5-9-4-10(7-18)11-2-1-3-12(21)19(11)6-9/h1-3,8-10H,4-7H2,(H,15,16,20)/t9-,10-/m1/s1.
What are the key properties of N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide?
N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide has a molecular weight of 317.37 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-1,3,4-thiadiazol-2-yl]formamide is sourced from PubChem (CID 98201867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).