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

C23H24ClFN2O3S — CID 163052474

IUPACN-[(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
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)Cc3sc(NC(=O)c4ccc(F)c(Cl)c4)nc3[C@H](C)[C@H]21
InChIInChI=1S/C23H24ClFN2O3S/c1-10-13-6-7-23(3)9-16-18(11(2)17(23)19(13)30-21(10)29)26-22(31-16)27-20(28)12-4-5-15(25)14(24)8-12/h4-5,8,10-11,13,17,19H,6-7,9H2,1-3H3,(H,26,27,28)/t10-,11+,13-,17+,19+,23+/m0/s1
InChIKeyFSCUGQSVDHCNCL-QEFMAKQMSA-N
MW462.97 g/mol
LogP5.44
Rot. Bonds2

About 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

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 (PubChem CID 163052474) has the molecular formula C23H24ClFN2O3S and a molecular weight of 462.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID163052474
Molecular FormulaC23H24ClFN2O3S
Molecular Weight462.97 g/mol
Exact Mass462.12
IUPAC NameN-[(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
SMILESC[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)Cc3sc(NC(=O)c4ccc(F)c(Cl)c4)nc3[C@H](C)[C@H]21
InChIInChI=1S/C23H24ClFN2O3S/c1-10-13-6-7-23(3)9-16-18(11(2)17(23)19(13)30-21(10)29)26-22(31-16)27-20(28)12-4-5-15(25)14(24)8-12/h4-5,8,10-11,13,17,19H,6-7,9H2,1-3H3,(H,26,27,28)/t10-,11+,13-,17+,19+,23+/m0/s1
InChIKeyFSCUGQSVDHCNCL-QEFMAKQMSA-N
XLogP5.44
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.97
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(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-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 3744085
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]thiophene-2-carboxamide
CID 11866204
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)cyclopropanecarboxamide
CID 5183860
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
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
1-[(3S,3aS,5aR,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-prop-2-enylurea
CID 11866217
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
(3S,3aS,5aR,10R,10aS,10bR)-8-(2,5-dimethoxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 162838597
(3S,3aS,5aS,10S,10aS,10bS)-3,5a,10-trimethyl-8-pyridin-3-yl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866377
N-[(4R,4aS,5S,6R,8aR)-6-[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl]-5-hydroxy-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
CID 162812881
N-[(4S,4aS,5S,6S,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-methoxybenzamide
CID 11866772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)Cc3sc(NC(=O)c4ccc(F)c(Cl)c4)nc3[C@H](C)[C@H]21.
What is the InChIKey of 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?
The InChIKey is FSCUGQSVDHCNCL-QEFMAKQMSA-N. The full InChI is InChI=1S/C23H24ClFN2O3S/c1-10-13-6-7-23(3)9-16-18(11(2)17(23)19(13)30-21(10)29)26-22(31-16)27-20(28)12-4-5-15(25)14(24)8-12/h4-5,8,10-11,13,17,19H,6-7,9H2,1-3H3,(H,26,27,28)/t10-,11+,13-,17+,19+,23+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.97 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163052474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).