1-(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-(3-cyanophenyl)urea

C24H26N4O3S — CID 4995879

IUPAC1-(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-(3-cyanophenyl)urea
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)Nc4cccc(C#N)c4)nc3C(C)C21
InChIInChI=1S/C24H26N4O3S/c1-12-16-7-8-24(3)10-17-19(13(2)18(24)20(16)31-21(12)29)27-23(32-17)28-22(30)26-15-6-4-5-14(9-15)11-25/h4-6,9,12-13,16,18,20H,7-8,10H2,1-3H3,(H2,26,27,28,30)
InChIKeyNLDBAGQWLWDYAA-UHFFFAOYSA-N
MW450.56 g/mol
LogP4.91
Rot. Bonds2

About 1-(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-(3-cyanophenyl)urea

1-(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-(3-cyanophenyl)urea (PubChem CID 4995879) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-(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-(3-cyanophenyl)urea.

Molecular Properties

Compound Name1-(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-(3-cyanophenyl)urea
PubChem CID4995879
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-(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-(3-cyanophenyl)urea
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)Nc4cccc(C#N)c4)nc3C(C)C21
InChIInChI=1S/C24H26N4O3S/c1-12-16-7-8-24(3)10-17-19(13(2)18(24)20(16)31-21(12)29)27-23(32-17)28-22(30)26-15-6-4-5-14(9-15)11-25/h4-6,9,12-13,16,18,20H,7-8,10H2,1-3H3,(H2,26,27,28,30)
InChIKeyNLDBAGQWLWDYAA-UHFFFAOYSA-N
XLogP4.91
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(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-(3-cyanophenyl)urea with MolForge

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Related Compounds

1-(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-benzylurea
CID 3684699
N-(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)benzamide
CID 3692653
N-[(3S,3aS,5aR,10R,10aS,10bR)-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-chloro-4-fluorobenzamide
CID 163052474
N-(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)-1,5-dimethylpyrazole-3-carboxamide
CID 4995899
3,5a,10-trimethyl-8-[4-(trifluoromethyl)anilino]-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 3770984
N-(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)-2,4-difluorobenzenesulfonamide
CID 3805792
1-(3-cyanophenyl)-3-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 146255174
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-[1-(hydroxymethyl)-4-methylcyclohexyl]urea
CID 62526001
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602485
1-(aminomethyl)-N-(3-cyanophenyl)-4-methylcyclohexane-1-carboxamide
CID 115441349
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525

Frequently Asked Questions

What is the IUPAC name of 1-(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-(3-cyanophenyl)urea?
The IUPAC name of 1-(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-(3-cyanophenyl)urea (CID 4995879) is 1-(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-(3-cyanophenyl)urea.
What is the SMILES notation for 1-(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-(3-cyanophenyl)urea?
The canonical SMILES for 1-(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-(3-cyanophenyl)urea is CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)Nc4cccc(C#N)c4)nc3C(C)C21.
What is the InChIKey of 1-(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-(3-cyanophenyl)urea?
The InChIKey is NLDBAGQWLWDYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-12-16-7-8-24(3)10-17-19(13(2)18(24)20(16)31-21(12)29)27-23(32-17)28-22(30)26-15-6-4-5-14(9-15)11-25/h4-6,9,12-13,16,18,20H,7-8,10H2,1-3H3,(H2,26,27,28,30).
What are the key properties of 1-(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-(3-cyanophenyl)urea?
1-(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-(3-cyanophenyl)urea has a molecular weight of 450.56 g/mol, XLogP of 4.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(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-(3-cyanophenyl)urea is sourced from PubChem (CID 4995879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).