(1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C18H28N4O4S — CID 166975429

IUPAC(1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESOC1C(O)[C@]2(C3CCC(CCC4CCC4)C3)CO[C@@H](O2)[C@@H]1Nc1nnsn1
InChIInChI=1S/C18H28N4O4S/c23-14-13(19-17-20-22-27-21-17)16-25-9-18(26-16,15(14)24)12-7-6-11(8-12)5-4-10-2-1-3-10/h10-16,23-24H,1-9H2,(H,19,21)/t11?,12?,13-,14?,15?,16+,18-/m1/s1
InChIKeyGIQHTZQWHJWQTF-OMDQMQMMSA-N
MW396.51 g/mol
LogP1.56
Rot. Bonds6

About (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 166975429) has the molecular formula C18H28N4O4S and a molecular weight of 396.51 g/mol. Its IUPAC name is (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID166975429
Molecular FormulaC18H28N4O4S
Molecular Weight396.51 g/mol
Exact Mass396.18
IUPAC Name(1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESOC1C(O)[C@]2(C3CCC(CCC4CCC4)C3)CO[C@@H](O2)[C@@H]1Nc1nnsn1
InChIInChI=1S/C18H28N4O4S/c23-14-13(19-17-20-22-27-21-17)16-25-9-18(26-16,15(14)24)12-7-6-11(8-12)5-4-10-2-1-3-10/h10-16,23-24H,1-9H2,(H,19,21)/t11?,12?,13-,14?,15?,16+,18-/m1/s1
InChIKeyGIQHTZQWHJWQTF-OMDQMQMMSA-N
XLogP1.56
TPSA109.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 166975429) is (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is OC1C(O)[C@]2(C3CCC(CCC4CCC4)C3)CO[C@@H](O2)[C@@H]1Nc1nnsn1.
What is the InChIKey of (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is GIQHTZQWHJWQTF-OMDQMQMMSA-N. The full InChI is InChI=1S/C18H28N4O4S/c23-14-13(19-17-20-22-27-21-17)16-25-9-18(26-16,15(14)24)12-7-6-11(8-12)5-4-10-2-1-3-10/h10-16,23-24H,1-9H2,(H,19,21)/t11?,12?,13-,14?,15?,16+,18-/m1/s1.
What are the key properties of (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 396.51 g/mol, XLogP of 1.56, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S)-1-[3-(2-cyclobutylethyl)cyclopentyl]-4-(1,2,3,5-thiatriazol-4-ylamino)-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 166975429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).