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

C18H23N5O3S — CID 118911346

IUPACN-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCCO4)CC2)s1
InChIInChI=1S/C18H23N5O3S/c1-12(14-3-4-15-16(11-14)26-10-9-25-15)22-5-7-23(8-6-22)18-21-20-17(27-18)19-13(2)24/h3-4,11-12H,5-10H2,1-2H3,(H,19,20,24)
InChIKeyJPCNQHVRBLBFQG-UHFFFAOYSA-N
MW389.48 g/mol
LogP2.15
Rot. Bonds4

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

N-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 118911346) has the molecular formula C18H23N5O3S and a molecular weight of 389.48 g/mol. Its IUPAC name is N-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID118911346
Molecular FormulaC18H23N5O3S
Molecular Weight389.48 g/mol
Exact Mass389.15
IUPAC NameN-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCCO4)CC2)s1
InChIInChI=1S/C18H23N5O3S/c1-12(14-3-4-15-16(11-14)26-10-9-25-15)22-5-7-23(8-6-22)18-21-20-17(27-18)19-13(2)24/h3-4,11-12H,5-10H2,1-2H3,(H,19,20,24)
InChIKeyJPCNQHVRBLBFQG-UHFFFAOYSA-N
XLogP2.15
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 52.15
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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide (CID 118911346) is N-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCCO4)CC2)s1.
What is the InChIKey of N-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is JPCNQHVRBLBFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3S/c1-12(14-3-4-15-16(11-14)26-10-9-25-15)22-5-7-23(8-6-22)18-21-20-17(27-18)19-13(2)24/h3-4,11-12H,5-10H2,1-2H3,(H,19,20,24).
What are the key properties of N-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 389.48 g/mol, XLogP of 2.15, 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-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 118911346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).