N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide

C19H25N5O3S — CID 118911294

IUPACN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C19H25N5O3S/c1-3-4-17(25)20-18-21-22-19(28-18)24-9-7-23(8-10-24)13(2)14-5-6-15-16(11-14)27-12-26-15/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,21,25)
InChIKeyIPCLBXPFQQYOJU-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.89
Rot. Bonds6

About N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide

N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 118911294) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound NameN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID118911294
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC NameN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C19H25N5O3S/c1-3-4-17(25)20-18-21-22-19(28-18)24-9-7-23(8-10-24)13(2)14-5-6-15-16(11-14)27-12-26-15/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,21,25)
InChIKeyIPCLBXPFQQYOJU-UHFFFAOYSA-N
XLogP2.89
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.89
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-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide (CID 118911294) is N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide is CCCC(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is IPCLBXPFQQYOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-3-4-17(25)20-18-21-22-19(28-18)24-9-7-23(8-10-24)13(2)14-5-6-15-16(11-14)27-12-26-15/h5-6,11,13H,3-4,7-10,12H2,1-2H3,(H,20,21,25).
What are the key properties of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide?
N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 403.51 g/mol, XLogP of 2.89, 6 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-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 118911294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).