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]-1-acetylpiperidine-4-carboxamide

C24H33N3O4S — CID 11866271

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]-1-acetylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)CC1
InChIInChI=1S/C24H33N3O4S/c1-12-16-5-8-24(4)11-17-19(13(2)18(24)20(16)31-22(12)30)25-23(32-17)26-21(29)15-6-9-27(10-7-15)14(3)28/h12-13,15-16,18,20H,5-11H2,1-4H3,(H,25,26,29)/t12-,13-,16-,18+,20-,24-/m0/s1
InChIKeyLTRNBMOWXDNZKR-UOMQWVFZSA-N
MW459.61 g/mol
LogP3.59
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]-1-acetylpiperidine-4-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]-1-acetylpiperidine-4-carboxamide (PubChem CID 11866271) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 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]-1-acetylpiperidine-4-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]-1-acetylpiperidine-4-carboxamide
PubChem CID11866271
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
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]-1-acetylpiperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)CC1
InChIInChI=1S/C24H33N3O4S/c1-12-16-5-8-24(4)11-17-19(13(2)18(24)20(16)31-22(12)30)25-23(32-17)26-21(29)15-6-9-27(10-7-15)14(3)28/h12-13,15-16,18,20H,5-11H2,1-4H3,(H,25,26,29)/t12-,13-,16-,18+,20-,24-/m0/s1
InChIKeyLTRNBMOWXDNZKR-UOMQWVFZSA-N
XLogP3.59
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.59
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]-1-acetylpiperidine-4-carboxamide with MolForge

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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]-1-acetylpiperidine-4-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]-1-acetylpiperidine-4-carboxamide (CID 11866271) 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]-1-acetylpiperidine-4-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]-1-acetylpiperidine-4-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]-1-acetylpiperidine-4-carboxamide is CC(=O)N1CCC(C(=O)Nc2nc3c(s2)C[C@]2(C)CC[C@@H]4[C@H](OC(=O)[C@H]4C)[C@H]2[C@@H]3C)CC1.
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]-1-acetylpiperidine-4-carboxamide?
The InChIKey is LTRNBMOWXDNZKR-UOMQWVFZSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-12-16-5-8-24(4)11-17-19(13(2)18(24)20(16)31-22(12)30)25-23(32-17)26-21(29)15-6-9-27(10-7-15)14(3)28/h12-13,15-16,18,20H,5-11H2,1-4H3,(H,25,26,29)/t12-,13-,16-,18+,20-,24-/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]-1-acetylpiperidine-4-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]-1-acetylpiperidine-4-carboxamide has a molecular weight of 459.61 g/mol, XLogP of 3.59, 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]-1-acetylpiperidine-4-carboxamide is sourced from PubChem (CID 11866271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).