N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

C17H20N6OS2 — CID 118911306

IUPACN-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4ncsc4c3)CC2)s1
InChIInChI=1S/C17H20N6OS2/c1-11(13-3-4-14-15(9-13)25-10-18-14)22-5-7-23(8-6-22)17-21-20-16(26-17)19-12(2)24/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,24)
InChIKeyNCCSQCHXHOVSHP-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.99
Rot. Bonds4

About N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118911306) has the molecular formula C17H20N6OS2 and a molecular weight of 388.52 g/mol. Its IUPAC name is N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID118911306
Molecular FormulaC17H20N6OS2
Molecular Weight388.52 g/mol
Exact Mass388.11
IUPAC NameN-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4ncsc4c3)CC2)s1
InChIInChI=1S/C17H20N6OS2/c1-11(13-3-4-14-15(9-13)25-10-18-14)22-5-7-23(8-6-22)17-21-20-16(26-17)19-12(2)24/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,24)
InChIKeyNCCSQCHXHOVSHP-UHFFFAOYSA-N
XLogP2.99
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118911306) is N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(N2CCN(C(C)c3ccc4ncsc4c3)CC2)s1.
What is the InChIKey of N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is NCCSQCHXHOVSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6OS2/c1-11(13-3-4-14-15(9-13)25-10-18-14)22-5-7-23(8-6-22)17-21-20-16(26-17)19-12(2)24/h3-4,9-11H,5-8H2,1-2H3,(H,19,20,24).
What are the key properties of N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 388.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[1-(1,3-benzothiazol-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118911306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).