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

C19H25N5O3S — CID 118911134

IUPACN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C19H25N5O3S/c1-12(2)17(25)20-18-21-22-19(28-18)24-8-6-23(7-9-24)13(3)14-4-5-15-16(10-14)27-11-26-15/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,21,25)
InChIKeyMEMBMSNLQQUGDA-UHFFFAOYSA-N
MW403.51 g/mol
LogP2.74
Rot. Bonds5

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

N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (PubChem CID 118911134) 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]-2-methylpropanamide.

Molecular Properties

Compound NameN-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
PubChem CID118911134
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]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1nnc(N2CCN(C(C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C19H25N5O3S/c1-12(2)17(25)20-18-21-22-19(28-18)24-8-6-23(7-9-24)13(3)14-4-5-15-16(10-14)27-11-26-15/h4-5,10,12-13H,6-9,11H2,1-3H3,(H,20,21,25)
InChIKeyMEMBMSNLQQUGDA-UHFFFAOYSA-N
XLogP2.74
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.74
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]-2-methylpropanamide?
The IUPAC name of N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide (CID 118911134) is N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide.
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]-2-methylpropanamide?
The canonical SMILES for N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide is CC(C)C(=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]-2-methylpropanamide?
The InChIKey is MEMBMSNLQQUGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-12(2)17(25)20-18-21-22-19(28-18)24-8-6-23(7-9-24)13(3)14-4-5-15-16(10-14)27-11-26-15/h4-5,10,12-13H,6-9,11H2,1-3H3,(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]-2-methylpropanamide?
N-[5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide has a molecular weight of 403.51 g/mol, XLogP of 2.74, 5 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]-2-methylpropanamide is sourced from PubChem (CID 118911134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).