4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide

C23H26N2O3S — CID 55387588

IUPAC4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide
SMILESCC(C)C(NC(=O)CCCc1nc2ccccc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N2O3S/c1-15(2)23(16-10-11-18-19(14-16)28-13-12-27-18)25-21(26)8-5-9-22-24-17-6-3-4-7-20(17)29-22/h3-4,6-7,10-11,14-15,23H,5,8-9,12-13H2,1-2H3,(H,25,26)
InChIKeyFASPTCLWKPKTIA-UHFFFAOYSA-N
MW410.54 g/mol
LogP4.90
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide

4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide (PubChem CID 55387588) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide
PubChem CID55387588
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide
SMILESCC(C)C(NC(=O)CCCc1nc2ccccc2s1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N2O3S/c1-15(2)23(16-10-11-18-19(14-16)28-13-12-27-18)25-21(26)8-5-9-22-24-17-6-3-4-7-20(17)29-22/h3-4,6-7,10-11,14-15,23H,5,8-9,12-13H2,1-2H3,(H,25,26)
InChIKeyFASPTCLWKPKTIA-UHFFFAOYSA-N
XLogP4.90
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzothiazol-2-yl)-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]butanamide
CID 9114504
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(1,3-benzothiazol-2-yl)propanamide
CID 17453043
3-(1H-benzimidazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]propanamide
CID 42926832
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3-(3-methoxyquinoxalin-2-yl)propanamide
CID 46971029
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methoxybutanamide
CID 94232170
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-phenoxybutanamide
CID 134052781
1-(1,3-benzothiazol-2-yl)-6-(2,3-dihydro-1,4-benzodioxin-6-yl)hexan-3-one
CID 158163460
N-(1,3-benzodioxol-5-ylmethyl)-5-(1,3-benzothiazol-2-yl)pentanamide
CID 9036043
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-2-(2-methoxyphenoxy)acetamide
CID 7669767
4-(1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)-2-phenylethyl]butanamide
CID 3936263
2-(2-chlorophenoxy)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]acetamide
CID 9011762
4-(1,3-benzothiazol-2-yl)-N-[(2R)-2-morpholin-4-ylpropyl]butanamide
CID 37248589

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide (CID 55387588) is 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide is CC(C)C(NC(=O)CCCc1nc2ccccc2s1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide?
The InChIKey is FASPTCLWKPKTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-15(2)23(16-10-11-18-19(14-16)28-13-12-27-18)25-21(26)8-5-9-22-24-17-6-3-4-7-20(17)29-22/h3-4,6-7,10-11,14-15,23H,5,8-9,12-13H2,1-2H3,(H,25,26).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide?
4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide has a molecular weight of 410.54 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]butanamide is sourced from PubChem (CID 55387588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).