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-(2,4-difluorophenyl)urea

C23H25F2N3O3S — CID 3684700

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-(2,4-difluorophenyl)urea
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)Nc4ccc(F)cc4F)nc3C(C)C21
InChIInChI=1S/C23H25F2N3O3S/c1-10-13-6-7-23(3)9-16-18(11(2)17(23)19(13)31-20(10)29)27-22(32-16)28-21(30)26-15-5-4-12(24)8-14(15)25/h4-5,8,10-11,13,17,19H,6-7,9H2,1-3H3,(H2,26,27,28,30)
InChIKeyGVJPHCMMJLXNDI-UHFFFAOYSA-N
MW461.53 g/mol
LogP5.32
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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)urea (PubChem CID 3684700) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)urea
PubChem CID3684700
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
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-(2,4-difluorophenyl)urea
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)Nc4ccc(F)cc4F)nc3C(C)C21
InChIInChI=1S/C23H25F2N3O3S/c1-10-13-6-7-23(3)9-16-18(11(2)17(23)19(13)31-20(10)29)27-22(32-16)28-21(30)26-15-5-4-12(24)8-14(15)25/h4-5,8,10-11,13,17,19H,6-7,9H2,1-3H3,(H2,26,27,28,30)
InChIKeyGVJPHCMMJLXNDI-UHFFFAOYSA-N
XLogP5.32
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(2,4-difluorophenyl)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-(3-methylsulfanylphenyl)urea
CID 3667020
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-[(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-chloro-4-fluorobenzamide
CID 11866214
2,6-Difluoro-N-((3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-2-oxo-2,3,3a,4,5,5a,6,10,10a,10b-decahydrofuro[3',2':7,8]naphtho[2,3-d]thiazol-8-yl)benzamide
CID 26763244
(3S,3aS,5aS,10S,10aS,10bS)-8-(4-fluoroanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866179
N-[(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]-4-fluorobenzenesulfonamide
CID 11866238
N-[(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]-2,4-difluorobenzenesulfonamide
CID 11866254
2-[(4S,4aR,7R,8R,8aS)-2-[(2,6-difluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
CID 11883055
2-[(4S,4aR,7R,8R,8aS)-2-[(4-fluorobenzoyl)amino]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
CID 11883065
N-[(4S,4aR,7R,8R,8aS)-4-(2-anilino-2-oxoethyl)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 40586260
(3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866175
(3S,3aS,5aS,10S,10aS,10bS)-8-(benzylamino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866176

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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)urea (CID 3684700) 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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)urea is CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)Nc4ccc(F)cc4F)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-(2,4-difluorophenyl)urea?
The InChIKey is GVJPHCMMJLXNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-10-13-6-7-23(3)9-16-18(11(2)17(23)19(13)31-20(10)29)27-22(32-16)28-21(30)26-15-5-4-12(24)8-14(15)25/h4-5,8,10-11,13,17,19H,6-7,9H2,1-3H3,(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-(2,4-difluorophenyl)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-(2,4-difluorophenyl)urea has a molecular weight of 461.53 g/mol, XLogP of 5.32, 2 rotatable bonds, 2 hydrogen bond donors, and 5 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-(2,4-difluorophenyl)urea is sourced from PubChem (CID 3684700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).