1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea

C23H33N3O3S — CID 11866222

IUPAC1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)NC4CCCCC4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H33N3O3S/c1-12-15-9-10-23(3)11-16-18(13(2)17(23)19(15)29-20(12)27)25-22(30-16)26-21(28)24-14-7-5-4-6-8-14/h12-15,17,19H,4-11H2,1-3H3,(H2,24,25,26,28)/t12-,13-,15-,17+,19-,23-/m0/s1
InChIKeyBLYMLEQTFQJEIZ-MJWZIVSWSA-N
MW431.60 g/mol
LogP4.85
Rot. Bonds2

About 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea

1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea (PubChem CID 11866222) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea
PubChem CID11866222
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)NC4CCCCC4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H33N3O3S/c1-12-15-9-10-23(3)11-16-18(13(2)17(23)19(15)29-20(12)27)25-22(30-16)26-21(28)24-14-7-5-4-6-8-14/h12-15,17,19H,4-11H2,1-3H3,(H2,24,25,26,28)/t12-,13-,15-,17+,19-,23-/m0/s1
InChIKeyBLYMLEQTFQJEIZ-MJWZIVSWSA-N
XLogP4.85
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea?
The IUPAC name of 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea (CID 11866222) is 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea.
What is the SMILES notation for 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea?
The canonical SMILES for 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)NC4CCCCC4)nc3[C@@H](C)[C@H]21.
What is the InChIKey of 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea?
The InChIKey is BLYMLEQTFQJEIZ-MJWZIVSWSA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-12-15-9-10-23(3)11-16-18(13(2)17(23)19(15)29-20(12)27)25-22(30-16)26-21(28)24-14-7-5-4-6-8-14/h12-15,17,19H,4-11H2,1-3H3,(H2,24,25,26,28)/t12-,13-,15-,17+,19-,23-/m0/s1.
What are the key properties of 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea?
1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea has a molecular weight of 431.60 g/mol, XLogP of 4.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-8-yl]-3-cyclohexylurea is sourced from PubChem (CID 11866222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).