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

C12H19N3O2S2 — CID 65282272

IUPAC2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC1(C)CCCN(c2nnc(SCC(=O)O)s2)CC1
InChIInChI=1S/C12H19N3O2S2/c1-12(2)4-3-6-15(7-5-12)10-13-14-11(19-10)18-8-9(16)17/h3-8H2,1-2H3,(H,16,17)
InChIKeyYKWFUEKHIURBJN-UHFFFAOYSA-N
MW301.44 g/mol
LogP2.73
Rot. Bonds4

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

2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 65282272) has the molecular formula C12H19N3O2S2 and a molecular weight of 301.44 g/mol. Its IUPAC name is 2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID65282272
Molecular FormulaC12H19N3O2S2
Molecular Weight301.44 g/mol
Exact Mass301.09
IUPAC Name2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESCC1(C)CCCN(c2nnc(SCC(=O)O)s2)CC1
InChIInChI=1S/C12H19N3O2S2/c1-12(2)4-3-6-15(7-5-12)10-13-14-11(19-10)18-8-9(16)17/h3-8H2,1-2H3,(H,16,17)
InChIKeyYKWFUEKHIURBJN-UHFFFAOYSA-N
XLogP2.73
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 65282272) is 2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is CC1(C)CCCN(c2nnc(SCC(=O)O)s2)CC1.
What is the InChIKey of 2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is YKWFUEKHIURBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S2/c1-12(2)4-3-6-15(7-5-12)10-13-14-11(19-10)18-8-9(16)17/h3-8H2,1-2H3,(H,16,17).
What are the key properties of 2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 301.44 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4,4-dimethylazepan-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 65282272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).