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

C24H26N2O5S — CID 3684697

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)-1,3-benzodioxole-5-carboxamide
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3C(C)C21
InChIInChI=1S/C24H26N2O5S/c1-11-14-6-7-24(3)9-17-19(12(2)18(24)20(14)31-22(11)28)25-23(32-17)26-21(27)13-4-5-15-16(8-13)30-10-29-15/h4-5,8,11-12,14,18,20H,6-7,9-10H2,1-3H3,(H,25,26,27)
InChIKeyAEFCHFDXZTVNCV-UHFFFAOYSA-N
MW454.55 g/mol
LogP4.38
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)-1,3-benzodioxole-5-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)-1,3-benzodioxole-5-carboxamide (PubChem CID 3684697) has the molecular formula C24H26N2O5S and a molecular weight of 454.55 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)-1,3-benzodioxole-5-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)-1,3-benzodioxole-5-carboxamide
PubChem CID3684697
Molecular FormulaC24H26N2O5S
Molecular Weight454.55 g/mol
Exact Mass454.16
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)-1,3-benzodioxole-5-carboxamide
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)nc3C(C)C21
InChIInChI=1S/C24H26N2O5S/c1-11-14-6-7-24(3)9-17-19(12(2)18(24)20(14)31-22(11)28)25-23(32-17)26-21(27)13-4-5-15-16(8-13)30-10-29-15/h4-5,8,11-12,14,18,20H,6-7,9-10H2,1-3H3,(H,25,26,27)
InChIKeyAEFCHFDXZTVNCV-UHFFFAOYSA-N
XLogP4.38
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]-3,4,5-trimethoxybenzamide
CID 2329160
N-[5-(1,3-benzodioxol-5-ylmethyl)-4-methyl-1,3-thiazol-2-yl]benzamide
CID 2329165
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
1-(1,3-benzodioxol-5-yl)-N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)cyclopropane-1-carboxamide
CID 145960998
1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(3-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 162645952
1-(1,3-benzodioxol-5-yl)-N-[5-(3-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 162647641
N-[5-(1,3-benzodioxole-5-carbonyl)-4-phenyl-1,3-thiazol-2-yl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide
CID 162653101
Ethyl 4-[2-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-4-phenyl-1,3-thiazole-5-carbonyl]benzoate
CID 162654557
1-(1,3-benzodioxol-5-yl)-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 162658263
1-(1,3-benzodioxol-5-yl)-N-[4-phenyl-5-(4-propoxybenzoyl)-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 162660463
1-(1,3-benzodioxol-5-yl)-N-[5-(4-pentylbenzoyl)-4-phenyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 162675358
N-(8-methoxy(4,5-dihydrobenzo[e]benzothiazol-2-yl))(3,4,5-trimethoxyphenyl)car boxamide
CID 1078705

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)-1,3-benzodioxole-5-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)-1,3-benzodioxole-5-carboxamide (CID 3684697) 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)-1,3-benzodioxole-5-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)-1,3-benzodioxole-5-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)-1,3-benzodioxole-5-carboxamide is CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4ccc5c(c4)OCO5)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)-1,3-benzodioxole-5-carboxamide?
The InChIKey is AEFCHFDXZTVNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O5S/c1-11-14-6-7-24(3)9-17-19(12(2)18(24)20(14)31-22(11)28)25-23(32-17)26-21(27)13-4-5-15-16(8-13)30-10-29-15/h4-5,8,11-12,14,18,20H,6-7,9-10H2,1-3H3,(H,25,26,27).
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)-1,3-benzodioxole-5-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)-1,3-benzodioxole-5-carboxamide has a molecular weight of 454.55 g/mol, XLogP of 4.38, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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)-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 3684697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).