(1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

C16H26N4O2S — CID 56918941

IUPAC(1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCCN(Cc1nccs1)CC1[C@H]2CN(C(=O)N(C)C)C[C@@H]12
InChIInChI=1S/C16H26N4O2S/c1-18(2)16(21)20-9-13-12(14(13)10-20)8-19(5-6-22-3)11-15-17-4-7-23-15/h4,7,12-14H,5-6,8-11H2,1-3H3/t12?,13-,14+
InChIKeyKYZXWVXJAFDVIJ-AGUYFDCRSA-N
MW338.48 g/mol
LogP1.45
Rot. Bonds7

About (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 56918941) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID56918941
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name(1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCOCCN(Cc1nccs1)CC1[C@H]2CN(C(=O)N(C)C)C[C@@H]12
InChIInChI=1S/C16H26N4O2S/c1-18(2)16(21)20-9-13-12(14(13)10-20)8-19(5-6-22-3)11-15-17-4-7-23-15/h4,7,12-14H,5-6,8-11H2,1-3H3/t12?,13-,14+
InChIKeyKYZXWVXJAFDVIJ-AGUYFDCRSA-N
XLogP1.45
TPSA48.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 56918941) is (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide is COCCN(Cc1nccs1)CC1[C@H]2CN(C(=O)N(C)C)C[C@@H]12.
What is the InChIKey of (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is KYZXWVXJAFDVIJ-AGUYFDCRSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-18(2)16(21)20-9-13-12(14(13)10-20)8-19(5-6-22-3)11-15-17-4-7-23-15/h4,7,12-14H,5-6,8-11H2,1-3H3/t12?,13-,14+.
What are the key properties of (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 338.48 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-6-[[2-methoxyethyl(1,3-thiazol-2-ylmethyl)amino]methyl]-N,N-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 56918941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).