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)-2-(2-methoxyphenyl)acetamide

C25H30N2O4S — CID 4665555

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)-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)Nc1nc2c(s1)CC1(C)CCC3C(C)C(=O)OC3C1C2C
InChIInChI=1S/C25H30N2O4S/c1-13-16-9-10-25(3)12-18-21(14(2)20(25)22(16)31-23(13)29)27-24(32-18)26-19(28)11-15-7-5-6-8-17(15)30-4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H,26,27,28)
InChIKeyOYLCCQPMKOSHSI-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.59
Rot. Bonds4

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)-2-(2-methoxyphenyl)acetamide

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)-2-(2-methoxyphenyl)acetamide (PubChem CID 4665555) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 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)-2-(2-methoxyphenyl)acetamide.

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)-2-(2-methoxyphenyl)acetamide
PubChem CID4665555
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
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)-2-(2-methoxyphenyl)acetamide
SMILESCOc1ccccc1CC(=O)Nc1nc2c(s1)CC1(C)CCC3C(C)C(=O)OC3C1C2C
InChIInChI=1S/C25H30N2O4S/c1-13-16-9-10-25(3)12-18-21(14(2)20(25)22(16)31-23(13)29)27-24(32-18)26-19(28)11-15-7-5-6-8-17(15)30-4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H,26,27,28)
InChIKeyOYLCCQPMKOSHSI-UHFFFAOYSA-N
XLogP4.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.59
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)-2-(2-methoxyphenyl)acetamide with MolForge

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Related Compounds

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]-3,4,5-trimethoxybenzamide
CID 11866208
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)-1,3-benzodioxole-5-carboxamide
CID 3684697
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-methoxybenzamide
CID 3692652
N-(6-tert-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 16016041
(3S,3aS,5aS,10S,10aS,10bS)-8-(4-hydroxyanilino)-3,5a,10-trimethyl-3,3a,4,5,6,10,10a,10b-octahydro-[1]benzofuro[7,6-f][1,3]benzothiazol-2-one
CID 11866175
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-phenoxyacetamide
CID 11866202
1-[(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-(4-phenoxyphenyl)urea
CID 11882520
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-2-[[2-(4-methoxyphenyl)acetyl]amino]-4a,8-dimethyl-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]-N-(2-acetamidoethyl)acetamide
CID 7135042
1-[(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-(3,5-dimethoxyphenyl)urea
CID 11866236
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-methoxybenzenesulfonamide
CID 11866240
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]-2,5-dimethoxybenzenesulfonamide
CID 11866251
2-[(4S,4aR,7R,8R,8aS)-7-hydroxy-8-(hydroxymethyl)-4a,8-dimethyl-2-[(2-phenoxyacetyl)amino]-4,5,6,7,8a,9-hexahydrobenzo[f][1,3]benzothiazol-4-yl]acetic acid
CID 11882956

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)-2-(2-methoxyphenyl)acetamide?
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)-2-(2-methoxyphenyl)acetamide (CID 4665555) 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)-2-(2-methoxyphenyl)acetamide.
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)-2-(2-methoxyphenyl)acetamide?
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)-2-(2-methoxyphenyl)acetamide is COc1ccccc1CC(=O)Nc1nc2c(s1)CC1(C)CCC3C(C)C(=O)OC3C1C2C.
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)-2-(2-methoxyphenyl)acetamide?
The InChIKey is OYLCCQPMKOSHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-13-16-9-10-25(3)12-18-21(14(2)20(25)22(16)31-23(13)29)27-24(32-18)26-19(28)11-15-7-5-6-8-17(15)30-4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H,26,27,28).
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)-2-(2-methoxyphenyl)acetamide?
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)-2-(2-methoxyphenyl)acetamide has a molecular weight of 454.59 g/mol, XLogP of 4.59, 4 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)-2-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 4665555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).