1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

C11H14N4O2S — CID 154846724

IUPAC1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)Nc1nncs1
InChIInChI=1S/C11H14N4O2S/c16-10(14-11-15-13-4-18-11)12-3-5-1-8-6-2-7(6)9(5)17-8/h4-9H,1-3H2,(H2,12,14,15,16)/t5-,6+,7-,8-,9+/m0/s1
InChIKeyBPARQJJKCRKINK-QKAWAISNSA-N
MW266.33 g/mol
LogP1.08
Rot. Bonds3

About 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea

1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (PubChem CID 154846724) has the molecular formula C11H14N4O2S and a molecular weight of 266.33 g/mol. Its IUPAC name is 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.

Molecular Properties

Compound Name1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
PubChem CID154846724
Molecular FormulaC11H14N4O2S
Molecular Weight266.33 g/mol
Exact Mass266.08
IUPAC Name1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
SMILESO=C(NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)Nc1nncs1
InChIInChI=1S/C11H14N4O2S/c16-10(14-11-15-13-4-18-11)12-3-5-1-8-6-2-7(6)9(5)17-8/h4-9H,1-3H2,(H2,12,14,15,16)/t5-,6+,7-,8-,9+/m0/s1
InChIKeyBPARQJJKCRKINK-QKAWAISNSA-N
XLogP1.08
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.33
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea with MolForge

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Related Compounds

1-[4-(2-methylpyrazol-3-yl)-1,3-thiazol-2-yl]-3-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]urea
CID 167901737
N'-(3-methyl-1,2-thiazol-5-yl)-N-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]oxamide
CID 154847053
1-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 97022435
1-[[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 98143924
3-(1,3,4-thiadiazol-2-ylcarbamoylamino)propanoic acid
CID 61192939
1-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 95975570
(1R,2R,3S,4R)-3-(1,3,4-thiadiazol-2-ylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724510
1-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 47191783
1-[(1R,2R)-2-(furan-2-yl)cyclopropyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 167838856
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-3-(1,3,4-thiadiazol-2-yl)urea
CID 51106245
1-cycloheptyl-3-(1,3,4-thiadiazol-2-yl)urea
CID 47191642
sodium (1S,5R)-5-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methylcarbamoyl]bicyclo[3.1.0]hexane-1-carboxylate
CID 154871248

Frequently Asked Questions

What is the IUPAC name of 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The IUPAC name of 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea (CID 154846724) is 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea.
What is the SMILES notation for 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The canonical SMILES for 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is O=C(NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12)Nc1nncs1.
What is the InChIKey of 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
The InChIKey is BPARQJJKCRKINK-QKAWAISNSA-N. The full InChI is InChI=1S/C11H14N4O2S/c16-10(14-11-15-13-4-18-11)12-3-5-1-8-6-2-7(6)9(5)17-8/h4-9H,1-3H2,(H2,12,14,15,16)/t5-,6+,7-,8-,9+/m0/s1.
What are the key properties of 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea?
1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea has a molecular weight of 266.33 g/mol, XLogP of 1.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(1S,2R,4S,5S,6S)-8-oxatricyclo[3.2.1.02,4]octan-6-yl]methyl]-3-(1,3,4-thiadiazol-2-yl)urea is sourced from PubChem (CID 154846724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).