(1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

C10H13N3O2S — CID 69289106

IUPAC(1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)O)sn1
InChIInChI=1S/C10H13N3O2S/c1-6-2-9(16-11-6)12-4-8-3-7(12)5-13(8)10(14)15/h2,7-8H,3-5H2,1H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyALAYLQKCRBLSPG-YUMQZZPRSA-N
MW239.30 g/mol
LogP1.39
Rot. Bonds1

About (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid

(1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 69289106) has the molecular formula C10H13N3O2S and a molecular weight of 239.30 g/mol. Its IUPAC name is (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID69289106
Molecular FormulaC10H13N3O2S
Molecular Weight239.30 g/mol
Exact Mass239.07
IUPAC Name(1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)O)sn1
InChIInChI=1S/C10H13N3O2S/c1-6-2-9(16-11-6)12-4-8-3-7(12)5-13(8)10(14)15/h2,7-8H,3-5H2,1H3,(H,14,15)/t7-,8-/m0/s1
InChIKeyALAYLQKCRBLSPG-YUMQZZPRSA-N
XLogP1.39
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.30
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid (CID 69289106) is (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1cc(N2C[C@@H]3C[C@H]2CN3C(=O)O)sn1.
What is the InChIKey of (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ALAYLQKCRBLSPG-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H13N3O2S/c1-6-2-9(16-11-6)12-4-8-3-7(12)5-13(8)10(14)15/h2,7-8H,3-5H2,1H3,(H,14,15)/t7-,8-/m0/s1.
What are the key properties of (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 239.30 g/mol, XLogP of 1.39, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-(3-methyl-1,2-thiazol-5-yl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 69289106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).