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

C22H25N3O3S — CID 3852821

IUPACN-(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
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4cccnc4)nc3C(C)C21
InChIInChI=1S/C22H25N3O3S/c1-11-14-6-7-22(3)9-15-17(12(2)16(22)18(14)28-20(11)27)24-21(29-15)25-19(26)13-5-4-8-23-10-13/h4-5,8,10-12,14,16,18H,6-7,9H2,1-3H3,(H,24,25,26)
InChIKeyMHMUNSRMYYJJFY-UHFFFAOYSA-N
MW411.53 g/mol
LogP4.04
Rot. Bonds2

About 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

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 (PubChem CID 3852821) has the molecular formula C22H25N3O3S and a molecular weight of 411.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID3852821
Molecular FormulaC22H25N3O3S
Molecular Weight411.53 g/mol
Exact Mass411.16
IUPAC NameN-(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
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4cccnc4)nc3C(C)C21
InChIInChI=1S/C22H25N3O3S/c1-11-14-6-7-22(3)9-15-17(12(2)16(22)18(14)28-20(11)27)24-21(29-15)25-19(26)13-5-4-8-23-10-13/h4-5,8,10-12,14,16,18H,6-7,9H2,1-3H3,(H,24,25,26)
InChIKeyMHMUNSRMYYJJFY-UHFFFAOYSA-N
XLogP4.04
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 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-[(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-[(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
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
(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
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-(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-(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-[(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
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-cyanophenyl)urea
CID 4995879
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4cccnc4)nc3C(C)C21.
What is the InChIKey of 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?
The InChIKey is MHMUNSRMYYJJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3S/c1-11-14-6-7-22(3)9-15-17(12(2)16(22)18(14)28-20(11)27)24-21(29-15)25-19(26)13-5-4-8-23-10-13/h4-5,8,10-12,14,16,18H,6-7,9H2,1-3H3,(H,24,25,26).
What are the key properties of 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?
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 has a molecular weight of 411.53 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3852821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).