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

C29H38N4O3S — CID 3744085

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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)nc3C(C)C21
InChIInChI=1S/C29H38N4O3S/c1-17-21-9-10-29(3)15-22-24(18(2)23(29)25(21)36-27(17)35)30-28(37-22)31-26(34)20-7-5-19(6-8-20)16-33-13-11-32(4)12-14-33/h5-8,17-18,21,23,25H,9-16H2,1-4H3,(H,30,31,34)
InChIKeyHRQVLIVACOPYOZ-UHFFFAOYSA-N
MW522.72 g/mol
LogP4.40
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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

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 (PubChem CID 3744085) has the molecular formula C29H38N4O3S and a molecular weight of 522.72 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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
PubChem CID3744085
Molecular FormulaC29H38N4O3S
Molecular Weight522.72 g/mol
Exact Mass522.27
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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
SMILESCC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)nc3C(C)C21
InChIInChI=1S/C29H38N4O3S/c1-17-21-9-10-29(3)15-22-24(18(2)23(29)25(21)36-27(17)35)30-28(37-22)31-26(34)20-7-5-19(6-8-20)16-33-13-11-32(4)12-14-33/h5-8,17-18,21,23,25H,9-16H2,1-4H3,(H,30,31,34)
InChIKeyHRQVLIVACOPYOZ-UHFFFAOYSA-N
XLogP4.40
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.72
LogP ≤ 54.40
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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide 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,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)pyridine-3-carboxamide
CID 3852821
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-(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-(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)cyclopropanecarboxamide
CID 5183860
N-[(4S,4aS,5S,6R,8aS)-5-hydroxy-4,8a-dimethyl-6-[(2S)-1-[methyl(prop-2-ynyl)amino]-1-oxopropan-2-yl]-4a,5,6,7,8,9-hexahydro-4H-benzo[f][1,3]benzothiazol-2-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 11882732
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
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
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
(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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 3744085) 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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide.
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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide is CC1C(=O)OC2C1CCC1(C)Cc3sc(NC(=O)c4ccc(CN5CCN(C)CC5)cc4)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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
The InChIKey is HRQVLIVACOPYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3S/c1-17-21-9-10-29(3)15-22-24(18(2)23(29)25(21)36-27(17)35)30-28(37-22)31-26(34)20-7-5-19(6-8-20)16-33-13-11-32(4)12-14-33/h5-8,17-18,21,23,25H,9-16H2,1-4H3,(H,30,31,34).
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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?
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 has a molecular weight of 522.72 g/mol, XLogP of 4.40, 4 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)-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 3744085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).