1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea

C14H21N3O2S — CID 164630396

IUPAC1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
SMILESCN(C[C@@]12CCC[C@@H]1OCC2)C(=O)NCc1nccs1
InChIInChI=1S/C14H21N3O2S/c1-17(13(18)16-9-12-15-6-8-20-12)10-14-4-2-3-11(14)19-7-5-14/h6,8,11H,2-5,7,9-10H2,1H3,(H,16,18)/t11-,14-/m0/s1
InChIKeyKVBORDJRMABDHZ-FZMZJTMJSA-N
MW295.41 g/mol
LogP2.24
Rot. Bonds4

About 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea

1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 164630396) has the molecular formula C14H21N3O2S and a molecular weight of 295.41 g/mol. Its IUPAC name is 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
PubChem CID164630396
Molecular FormulaC14H21N3O2S
Molecular Weight295.41 g/mol
Exact Mass295.14
IUPAC Name1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea
SMILESCN(C[C@@]12CCC[C@@H]1OCC2)C(=O)NCc1nccs1
InChIInChI=1S/C14H21N3O2S/c1-17(13(18)16-9-12-15-6-8-20-12)10-14-4-2-3-11(14)19-7-5-14/h6,8,11H,2-5,7,9-10H2,1H3,(H,16,18)/t11-,14-/m0/s1
InChIKeyKVBORDJRMABDHZ-FZMZJTMJSA-N
XLogP2.24
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea (CID 164630396) is 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea is CN(C[C@@]12CCC[C@@H]1OCC2)C(=O)NCc1nccs1.
What is the InChIKey of 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is KVBORDJRMABDHZ-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H21N3O2S/c1-17(13(18)16-9-12-15-6-8-20-12)10-14-4-2-3-11(14)19-7-5-14/h6,8,11H,2-5,7,9-10H2,1H3,(H,16,18)/t11-,14-/m0/s1.
What are the key properties of 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea?
1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 295.41 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3aS,6aS)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]methyl]-1-methyl-3-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 164630396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).