4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide

C23H25N3O4S — CID 17477779

IUPAC4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H25N3O4S/c1-2-26(15-21(27)24-16-10-11-18-19(14-16)30-13-12-29-18)23(28)9-5-8-22-25-17-6-3-4-7-20(17)31-22/h3-4,6-7,10-11,14H,2,5,8-9,12-13,15H2,1H3,(H,24,27)
InChIKeyGMKCNUXZKLUWOI-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.88
Rot. Bonds8

About 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide

4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide (PubChem CID 17477779) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide
PubChem CID17477779
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCCc1nc2ccccc2s1
InChIInChI=1S/C23H25N3O4S/c1-2-26(15-21(27)24-16-10-11-18-19(14-16)30-13-12-29-18)23(28)9-5-8-22-25-17-6-3-4-7-20(17)31-22/h3-4,6-7,10-11,14H,2,5,8-9,12-13,15H2,1H3,(H,24,27)
InChIKeyGMKCNUXZKLUWOI-UHFFFAOYSA-N
XLogP3.88
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide (CID 17477779) is 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCCc1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide?
The InChIKey is GMKCNUXZKLUWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-2-26(15-21(27)24-16-10-11-18-19(14-16)30-13-12-29-18)23(28)9-5-8-22-25-17-6-3-4-7-20(17)31-22/h3-4,6-7,10-11,14H,2,5,8-9,12-13,15H2,1H3,(H,24,27).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide?
4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide has a molecular weight of 439.54 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbutanamide is sourced from PubChem (CID 17477779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).