2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide

C24H29N3O3S — CID 41107211

IUPAC2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)Cc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C24H29N3O3S/c1-4-17-7-9-19-22(14-17)31-24(25-19)27(12-11-26(5-2)6-3)23(28)15-18-8-10-20-21(13-18)30-16-29-20/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3
InChIKeyPDCUHZCJLHPVKV-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.50
Rot. Bonds9

About 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide

2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41107211) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
PubChem CID41107211
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide
SMILESCCc1ccc2nc(N(CCN(CC)CC)C(=O)Cc3ccc4c(c3)OCO4)sc2c1
InChIInChI=1S/C24H29N3O3S/c1-4-17-7-9-19-22(14-17)31-24(25-19)27(12-11-26(5-2)6-3)23(28)15-18-8-10-20-21(13-18)30-16-29-20/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3
InChIKeyPDCUHZCJLHPVKV-UHFFFAOYSA-N
XLogP4.50
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide (CID 41107211) is 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide is CCc1ccc2nc(N(CCN(CC)CC)C(=O)Cc3ccc4c(c3)OCO4)sc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide?
The InChIKey is PDCUHZCJLHPVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-4-17-7-9-19-22(14-17)31-24(25-19)27(12-11-26(5-2)6-3)23(28)15-18-8-10-20-21(13-18)30-16-29-20/h7-10,13-14H,4-6,11-12,15-16H2,1-3H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide?
2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 439.58 g/mol, XLogP of 4.50, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-[2-(diethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41107211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).