[(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate

C22H30N2O4S — CID 40558616

IUPAC[(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
SMILESCOc1ccc2nc(NC(=O)CCC(=O)OCC[C@H](C)CCC=C(C)C)sc2c1
InChIInChI=1S/C22H30N2O4S/c1-15(2)6-5-7-16(3)12-13-28-21(26)11-10-20(25)24-22-23-18-9-8-17(27-4)14-19(18)29-22/h6,8-9,14,16H,5,7,10-13H2,1-4H3,(H,23,24,25)/t16-/m1/s1
InChIKeyGGWZGMZMSJAUPC-MRXNPFEDSA-N
MW418.56 g/mol
LogP5.34
Rot. Bonds11

About [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate

[(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate (PubChem CID 40558616) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
PubChem CID40558616
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name[(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
SMILESCOc1ccc2nc(NC(=O)CCC(=O)OCC[C@H](C)CCC=C(C)C)sc2c1
InChIInChI=1S/C22H30N2O4S/c1-15(2)6-5-7-16(3)12-13-28-21(26)11-10-20(25)24-22-23-18-9-8-17(27-4)14-19(18)29-22/h6,8-9,14,16H,5,7,10-13H2,1-4H3,(H,23,24,25)/t16-/m1/s1
InChIKeyGGWZGMZMSJAUPC-MRXNPFEDSA-N
XLogP5.34
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate with MolForge

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Related Compounds

3-amino-N-(6-methoxy-1,3-benzothiazol-2-yl)butanamide
CID 54924268
N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 718596
methyl 4-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 108747758
N-(6-methoxy-1,3-benzothiazol-2-yl)-5-oxo-5-phenylpentanamide
CID 108807550
N-(6-chloro-1,3-benzothiazol-2-yl)-4-(4-methoxyphenoxy)butanamide
CID 108761865
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-(2-methylphenoxy)butanamide
CID 2238971
3-[butyl(methyl)amino]-N-(6-methoxy-1,3-benzothiazol-2-yl)propanamide
CID 108806870
(2S)-2-[[(1S)-1-carboxy-3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-3-oxopropyl]amino]-4-methylpentanoic acid
CID 58632921
N-(6-methoxy-1,3-benzothiazol-2-yl)-3-pyrrol-1-ylpropanamide
CID 3237471
(3S)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-phenylbutanamide
CID 1122597
4-chloro-N-[6-(2-methoxyethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 17244938
4-amino-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide;hydrochloride
CID 120558679

Frequently Asked Questions

What is the IUPAC name of [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
The IUPAC name of [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate (CID 40558616) is [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate.
What is the SMILES notation for [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
The canonical SMILES for [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate is COc1ccc2nc(NC(=O)CCC(=O)OCC[C@H](C)CCC=C(C)C)sc2c1.
What is the InChIKey of [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
The InChIKey is GGWZGMZMSJAUPC-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-15(2)6-5-7-16(3)12-13-28-21(26)11-10-20(25)24-22-23-18-9-8-17(27-4)14-19(18)29-22/h6,8-9,14,16H,5,7,10-13H2,1-4H3,(H,23,24,25)/t16-/m1/s1.
What are the key properties of [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate?
[(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate has a molecular weight of 418.56 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 40558616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).