(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

C23H28N2O2S — CID 11866176

IUPAC(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
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NCc4ccccc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H28N2O2S/c1-13-16-9-10-23(3)11-17-19(14(2)18(23)20(16)27-21(13)26)25-22(28-17)24-12-15-7-5-4-6-8-15/h4-8,13-14,16,18,20H,9-12H2,1-3H3,(H,24,25)/t13-,14-,16-,18+,20-,23-/m0/s1
InChIKeyNOCGXAOMBSFUBV-PRKTUJHUSA-N
MW396.56 g/mol
LogP5.01
Rot. Bonds3

About (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

(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 (PubChem CID 11866176) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11866176
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC Name(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
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NCc4ccccc4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C23H28N2O2S/c1-13-16-9-10-23(3)11-17-19(14(2)18(23)20(16)27-21(13)26)25-22(28-17)24-12-15-7-5-4-6-8-15/h4-8,13-14,16,18,20H,9-12H2,1-3H3,(H,24,25)/t13-,14-,16-,18+,20-,23-/m0/s1
InChIKeyNOCGXAOMBSFUBV-PRKTUJHUSA-N
XLogP5.01
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 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-(2,4-difluorophenyl)urea
CID 3684700
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
N-[(4S,4aR,7R,8R,8aS)-4-[2-[(3,5-difluorophenyl)methylamino]-2-oxoethyl]-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-2-yl]hexanamide
CID 11885093
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
(1R,2R,10R,13R,14R,17S,20R,21R,22R)-6-(benzylamino)-2,9,9,13,14-pentamethyl-20-prop-1-en-2-yl-5-thia-7-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-4(8),6-diene-17-carboxylic acid
CID 155558018
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NCc4ccccc4)nc3[C@@H](C)[C@H]21.
What is the InChIKey of (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?
The InChIKey is NOCGXAOMBSFUBV-PRKTUJHUSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-13-16-9-10-23(3)11-17-19(14(2)18(23)20(16)27-21(13)26)25-22(28-17)24-12-15-7-5-4-6-8-15/h4-8,13-14,16,18,20H,9-12H2,1-3H3,(H,24,25)/t13-,14-,16-,18+,20-,23-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 396.56 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11866176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).