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

C9H13N3O3S2 — CID 43610450

IUPAC2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC2CCOCC2)s1
InChIInChI=1S/C9H13N3O3S2/c13-7(14)5-16-9-12-11-8(17-9)10-6-1-3-15-4-2-6/h6H,1-5H2,(H,10,11)(H,13,14)
InChIKeyWPRSNQBQSVJYRA-UHFFFAOYSA-N
MW275.36 g/mol
LogP1.31
Rot. Bonds5

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

2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (PubChem CID 43610450) has the molecular formula C9H13N3O3S2 and a molecular weight of 275.36 g/mol. Its IUPAC name is 2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
PubChem CID43610450
Molecular FormulaC9H13N3O3S2
Molecular Weight275.36 g/mol
Exact Mass275.04
IUPAC Name2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nnc(NC2CCOCC2)s1
InChIInChI=1S/C9H13N3O3S2/c13-7(14)5-16-9-12-11-8(17-9)10-6-1-3-15-4-2-6/h6H,1-5H2,(H,10,11)(H,13,14)
InChIKeyWPRSNQBQSVJYRA-UHFFFAOYSA-N
XLogP1.31
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.36
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(oxane-4-carbonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283764
2-[[5-[(2-methyloxolan-3-yl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 82728196
2-[[5-(cyclopropylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 64553874
3-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 94705670
2-[[5-(morpholin-4-ylsulfonylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61283399
2-[[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-cyclopropylacetamide
CID 17402396
2-[[5-[(2,3-dimethylcyclohexyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 43148523
N-cyclopropyl-5-(2-methylprop-2-enylsulfanyl)-1,3,4-thiadiazol-2-amine
CID 25352768
5-(2-bromoprop-2-enylsulfanyl)-N-cyclopropyl-1,3,4-thiadiazol-2-amine
CID 47068540
2-[[5-[(2-cyclopropylacetyl)amino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 61284339
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)acetamide
CID 9378318
2-[[5-[(2-methyloxolan-3-yl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid
CID 114106555

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid (CID 43610450) is 2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nnc(NC2CCOCC2)s1.
What is the InChIKey of 2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
The InChIKey is WPRSNQBQSVJYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3S2/c13-7(14)5-16-9-12-11-8(17-9)10-6-1-3-15-4-2-6/h6H,1-5H2,(H,10,11)(H,13,14).
What are the key properties of 2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid?
2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid has a molecular weight of 275.36 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(oxan-4-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 43610450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).