(1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

C16H16N2O2S — CID 77089861

IUPAC(1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CN(Cc3nc(-c4ccccc4)cs3)C[C@@H]12
InChIInChI=1S/C16H16N2O2S/c19-16(20)15-11-6-18(7-12(11)15)8-14-17-13(9-21-14)10-4-2-1-3-5-10/h1-5,9,11-12,15H,6-8H2,(H,19,20)/t11-,12+,15?
InChIKeyPAFAUGMDYPLGSZ-ODOQXGPZSA-N
MW300.38 g/mol
LogP2.57
Rot. Bonds4

About (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid

(1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (PubChem CID 77089861) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
PubChem CID77089861
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name(1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
SMILESO=C(O)C1[C@H]2CN(Cc3nc(-c4ccccc4)cs3)C[C@@H]12
InChIInChI=1S/C16H16N2O2S/c19-16(20)15-11-6-18(7-12(11)15)8-14-17-13(9-21-14)10-4-2-1-3-5-10/h1-5,9,11-12,15H,6-8H2,(H,19,20)/t11-,12+,15?
InChIKeyPAFAUGMDYPLGSZ-ODOQXGPZSA-N
XLogP2.57
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The IUPAC name of (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid (CID 77089861) is (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is O=C(O)C1[C@H]2CN(Cc3nc(-c4ccccc4)cs3)C[C@@H]12.
What is the InChIKey of (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
The InChIKey is PAFAUGMDYPLGSZ-ODOQXGPZSA-N. The full InChI is InChI=1S/C16H16N2O2S/c19-16(20)15-11-6-18(7-12(11)15)8-14-17-13(9-21-14)10-4-2-1-3-5-10/h1-5,9,11-12,15H,6-8H2,(H,19,20)/t11-,12+,15?.
What are the key properties of (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid?
(1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid has a molecular weight of 300.38 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid is sourced from PubChem (CID 77089861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).