(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

C14H14FN5OS — CID 164548771

IUPAC(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESCc1nnc(NC(=O)N2[C@@H]3CC[C@H]2c2ccnc(F)c2C3)s1
InChIInChI=1S/C14H14FN5OS/c1-7-18-19-13(22-7)17-14(21)20-8-2-3-11(20)9-4-5-16-12(15)10(9)6-8/h4-5,8,11H,2-3,6H2,1H3,(H,17,19,21)/t8-,11+/m1/s1
InChIKeyZSAXXMRYFIVGKD-KCJUWKMLSA-N
MW319.37 g/mol
LogP2.67
Rot. Bonds1

About (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide

(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (PubChem CID 164548771) has the molecular formula C14H14FN5OS and a molecular weight of 319.37 g/mol. Its IUPAC name is (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.

Molecular Properties

Compound Name(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
PubChem CID164548771
Molecular FormulaC14H14FN5OS
Molecular Weight319.37 g/mol
Exact Mass319.09
IUPAC Name(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide
SMILESCc1nnc(NC(=O)N2[C@@H]3CC[C@H]2c2ccnc(F)c2C3)s1
InChIInChI=1S/C14H14FN5OS/c1-7-18-19-13(22-7)17-14(21)20-8-2-3-11(20)9-4-5-16-12(15)10(9)6-8/h4-5,8,11H,2-3,6H2,1H3,(H,17,19,21)/t8-,11+/m1/s1
InChIKeyZSAXXMRYFIVGKD-KCJUWKMLSA-N
XLogP2.67
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The IUPAC name of (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide (CID 164548771) is (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide.
What is the SMILES notation for (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The canonical SMILES for (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is Cc1nnc(NC(=O)N2[C@@H]3CC[C@H]2c2ccnc(F)c2C3)s1.
What is the InChIKey of (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
The InChIKey is ZSAXXMRYFIVGKD-KCJUWKMLSA-N. The full InChI is InChI=1S/C14H14FN5OS/c1-7-18-19-13(22-7)17-14(21)20-8-2-3-11(20)9-4-5-16-12(15)10(9)6-8/h4-5,8,11H,2-3,6H2,1H3,(H,17,19,21)/t8-,11+/m1/s1.
What are the key properties of (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide?
(1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide has a molecular weight of 319.37 g/mol, XLogP of 2.67, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-6-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)-5,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-12-carboxamide is sourced from PubChem (CID 164548771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).