1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea

C14H16N4O2S — CID 154871402

IUPAC1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea
SMILESO=C(Nc1nc2cccnc2s1)N[C@H]1C[C@@H]2C[C@H]1[C@H](O)C2
InChIInChI=1S/C14H16N4O2S/c19-11-6-7-4-8(11)10(5-7)16-13(20)18-14-17-9-2-1-3-15-12(9)21-14/h1-3,7-8,10-11,19H,4-6H2,(H2,16,17,18,20)/t7-,8+,10-,11+/m0/s1
InChIKeyOIXDSAYZRRZNJK-GISOBZBCSA-N
MW304.38 g/mol
LogP1.97
Rot. Bonds2

About 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea

1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea (PubChem CID 154871402) has the molecular formula C14H16N4O2S and a molecular weight of 304.38 g/mol. Its IUPAC name is 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea.

Molecular Properties

Compound Name1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea
PubChem CID154871402
Molecular FormulaC14H16N4O2S
Molecular Weight304.38 g/mol
Exact Mass304.10
IUPAC Name1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea
SMILESO=C(Nc1nc2cccnc2s1)N[C@H]1C[C@@H]2C[C@H]1[C@H](O)C2
InChIInChI=1S/C14H16N4O2S/c19-11-6-7-4-8(11)10(5-7)16-13(20)18-14-17-9-2-1-3-15-12(9)21-14/h1-3,7-8,10-11,19H,4-6H2,(H2,16,17,18,20)/t7-,8+,10-,11+/m0/s1
InChIKeyOIXDSAYZRRZNJK-GISOBZBCSA-N
XLogP1.97
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.38
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The IUPAC name of 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea (CID 154871402) is 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea.
What is the SMILES notation for 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The canonical SMILES for 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea is O=C(Nc1nc2cccnc2s1)N[C@H]1C[C@@H]2C[C@H]1[C@H](O)C2.
What is the InChIKey of 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
The InChIKey is OIXDSAYZRRZNJK-GISOBZBCSA-N. The full InChI is InChI=1S/C14H16N4O2S/c19-11-6-7-4-8(11)10(5-7)16-13(20)18-14-17-9-2-1-3-15-12(9)21-14/h1-3,7-8,10-11,19H,4-6H2,(H2,16,17,18,20)/t7-,8+,10-,11+/m0/s1.
What are the key properties of 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea?
1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea has a molecular weight of 304.38 g/mol, XLogP of 1.97, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S,6R)-6-hydroxy-2-bicyclo[2.2.1]heptanyl]-3-([1,3]thiazolo[5,4-b]pyridin-2-yl)urea is sourced from PubChem (CID 154871402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).