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

C21H24N2O3S2 — CID 11866204

IUPACN-[(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
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4cccs4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C21H24N2O3S2/c1-10-12-6-7-21(3)9-14-16(11(2)15(21)17(12)26-19(10)25)22-20(28-14)23-18(24)13-5-4-8-27-13/h4-5,8,10-12,15,17H,6-7,9H2,1-3H3,(H,22,23,24)/t10-,11-,12-,15+,17-,21-/m0/s1
InChIKeyJLZNMYYUCJBSSU-GWDMFLPMSA-N
MW416.57 g/mol
LogP4.71
Rot. Bonds2

About 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

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 (PubChem CID 11866204) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11866204
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC NameN-[(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
SMILESC[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4cccs4)nc3[C@@H](C)[C@H]21
InChIInChI=1S/C21H24N2O3S2/c1-10-12-6-7-21(3)9-14-16(11(2)15(21)17(12)26-19(10)25)22-20(28-14)23-18(24)13-5-4-8-27-13/h4-5,8,10-12,15,17H,6-7,9H2,1-3H3,(H,22,23,24)/t10-,11-,12-,15+,17-,21-/m0/s1
InChIKeyJLZNMYYUCJBSSU-GWDMFLPMSA-N
XLogP4.71
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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)pyridine-3-carboxamide
CID 3852821
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
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
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-[(4S,4aS,5S,6S,8aR)-5-hydroxy-6-[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]-4,8a-dimethyl-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
CID 11866788
(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-[5-hydroxy-4,8a-dimethyl-6-[1-(2-morpholin-4-ylethylamino)-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]thiophene-2-carboxamide
CID 3805363
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)thiophene-2-carboxamide
CID 29173142
N-[(4R,4aS,5S,6R,8aR)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-oxo-1-thiomorpholin-4-ylpropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]pyridine-4-carboxamide
CID 162807897
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-(thiophene-2-carbonylamino)-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
CID 11883136

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)Cc3sc(NC(=O)c4cccs4)nc3[C@@H](C)[C@H]21.
What is the InChIKey of 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?
The InChIKey is JLZNMYYUCJBSSU-GWDMFLPMSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-10-12-6-7-21(3)9-14-16(11(2)15(21)17(12)26-19(10)25)22-20(28-14)23-18(24)13-5-4-8-27-13/h4-5,8,10-12,15,17H,6-7,9H2,1-3H3,(H,22,23,24)/t10-,11-,12-,15+,17-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 416.57 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11866204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).