(1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

C17H19N5O2S — CID 72884631

IUPAC(1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)Nc1snnc1-c1ccccc1
InChIInChI=1S/C17H19N5O2S/c1-21-10-13-8-7-12(9-14(21)23)22(13)17(24)18-16-15(19-20-25-16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,24)/t12-,13+/m1/s1
InChIKeyFSPLCKVFXCPXCK-OLZOCXBDSA-N
MW357.44 g/mol
LogP2.43
Rot. Bonds2

About (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide

(1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide (PubChem CID 72884631) has the molecular formula C17H19N5O2S and a molecular weight of 357.44 g/mol. Its IUPAC name is (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide.

Molecular Properties

Compound Name(1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
PubChem CID72884631
Molecular FormulaC17H19N5O2S
Molecular Weight357.44 g/mol
Exact Mass357.13
IUPAC Name(1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide
SMILESCN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)Nc1snnc1-c1ccccc1
InChIInChI=1S/C17H19N5O2S/c1-21-10-13-8-7-12(9-14(21)23)22(13)17(24)18-16-15(19-20-25-16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,24)/t12-,13+/m1/s1
InChIKeyFSPLCKVFXCPXCK-OLZOCXBDSA-N
XLogP2.43
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
The IUPAC name of (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide (CID 72884631) is (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide.
What is the SMILES notation for (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
The canonical SMILES for (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide is CN1C[C@@H]2CC[C@H](CC1=O)N2C(=O)Nc1snnc1-c1ccccc1.
What is the InChIKey of (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
The InChIKey is FSPLCKVFXCPXCK-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H19N5O2S/c1-21-10-13-8-7-12(9-14(21)23)22(13)17(24)18-16-15(19-20-25-16)11-5-3-2-4-6-11/h2-6,12-13H,7-10H2,1H3,(H,18,24)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide?
(1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide has a molecular weight of 357.44 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-3-methyl-4-oxo-N-(4-phenylthiadiazol-5-yl)-3,9-diazabicyclo[4.2.1]nonane-9-carboxamide is sourced from PubChem (CID 72884631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).