N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide

C18H17N3O4S — CID 56765770

IUPACN-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide
SMILESCOc1cccc2sc(N(C)CC(=O)Nc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C18H17N3O4S/c1-21(18-20-17-13(23-2)4-3-5-15(17)26-18)9-16(22)19-11-6-7-12-14(8-11)25-10-24-12/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyVGCAPTOBQFOKTA-UHFFFAOYSA-N
MW371.42 g/mol
LogP3.11
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide

N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide (PubChem CID 56765770) has the molecular formula C18H17N3O4S and a molecular weight of 371.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide
PubChem CID56765770
Molecular FormulaC18H17N3O4S
Molecular Weight371.42 g/mol
Exact Mass371.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide
SMILESCOc1cccc2sc(N(C)CC(=O)Nc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C18H17N3O4S/c1-21(18-20-17-13(23-2)4-3-5-15(17)26-18)9-16(22)19-11-6-7-12-14(8-11)25-10-24-12/h3-8H,9-10H2,1-2H3,(H,19,22)
InChIKeyVGCAPTOBQFOKTA-UHFFFAOYSA-N
XLogP3.11
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide (CID 56765770) is N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide is COc1cccc2sc(N(C)CC(=O)Nc3ccc4c(c3)OCO4)nc12.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide?
The InChIKey is VGCAPTOBQFOKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4S/c1-21(18-20-17-13(23-2)4-3-5-15(17)26-18)9-16(22)19-11-6-7-12-14(8-11)25-10-24-12/h3-8H,9-10H2,1-2H3,(H,19,22).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide?
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide has a molecular weight of 371.42 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide is sourced from PubChem (CID 56765770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).