(1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

C14H22N4OS — CID 72851001

IUPAC(1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCCNC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C14H22N4OS/c1-2-15-14(19)18-6-11-3-4-13(18)8-17(5-11)7-12-9-20-10-16-12/h9-11,13H,2-8H2,1H3,(H,15,19)/t11-,13+/m0/s1
InChIKeyHDMOZXZKBXCCLZ-WCQYABFASA-N
MW294.42 g/mol
LogP1.77
Rot. Bonds3

About (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

(1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (PubChem CID 72851001) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
PubChem CID72851001
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
SMILESCCNC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1cscn1)C2
InChIInChI=1S/C14H22N4OS/c1-2-15-14(19)18-6-11-3-4-13(18)8-17(5-11)7-12-9-20-10-16-12/h9-11,13H,2-8H2,1H3,(H,15,19)/t11-,13+/m0/s1
InChIKeyHDMOZXZKBXCCLZ-WCQYABFASA-N
XLogP1.77
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The IUPAC name of (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide (CID 72851001) is (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide.
What is the SMILES notation for (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The canonical SMILES for (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is CCNC(=O)N1C[C@H]2CC[C@@H]1CN(Cc1cscn1)C2.
What is the InChIKey of (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
The InChIKey is HDMOZXZKBXCCLZ-WCQYABFASA-N. The full InChI is InChI=1S/C14H22N4OS/c1-2-15-14(19)18-6-11-3-4-13(18)8-17(5-11)7-12-9-20-10-16-12/h9-11,13H,2-8H2,1H3,(H,15,19)/t11-,13+/m0/s1.
What are the key properties of (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide?
(1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide has a molecular weight of 294.42 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-ethyl-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide is sourced from PubChem (CID 72851001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).