2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

C12H17N3O2S2 — CID 63682703

IUPAC2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCC2CC3CCC2C3)s1
InChIInChI=1S/C12H17N3O2S2/c16-10(17)6-18-12-15-14-11(19-12)13-5-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,13,14)(H,16,17)
InChIKeyLVGYJOITPFSRIM-UHFFFAOYSA-N
MW299.42 g/mol
LogP2.56
Rot. Bonds6

About 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid

2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 63682703) has the molecular formula C12H17N3O2S2 and a molecular weight of 299.42 g/mol. Its IUPAC name is 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID63682703
Molecular FormulaC12H17N3O2S2
Molecular Weight299.42 g/mol
Exact Mass299.08
IUPAC Name2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NCC2CC3CCC2C3)s1
InChIInChI=1S/C12H17N3O2S2/c16-10(17)6-18-12-15-14-11(19-12)13-5-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,13,14)(H,16,17)
InChIKeyLVGYJOITPFSRIM-UHFFFAOYSA-N
XLogP2.56
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 63682703) is 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NCC2CC3CCC2C3)s1.
What is the InChIKey of 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is LVGYJOITPFSRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2S2/c16-10(17)6-18-12-15-14-11(19-12)13-5-9-4-7-1-2-8(9)3-7/h7-9H,1-6H2,(H,13,14)(H,16,17).
What are the key properties of 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 299.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-bicyclo[2.2.1]heptanylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 63682703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).