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

C18H25N5O2S — CID 118911079

IUPAC5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(N2CCN([C@@H](C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C18H25N5O2S/c1-3-6-19-17-20-21-18(26-17)23-9-7-22(8-10-23)13(2)14-4-5-15-16(11-14)25-12-24-15/h4-5,11,13H,3,6-10,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyAGGUNCROVWAGHR-ZDUSSCGKSA-N
MW375.50 g/mol
LogP2.97
Rot. Bonds6

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

5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine (PubChem CID 118911079) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine
PubChem CID118911079
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine
SMILESCCCNc1nnc(N2CCN([C@@H](C)c3ccc4c(c3)OCO4)CC2)s1
InChIInChI=1S/C18H25N5O2S/c1-3-6-19-17-20-21-18(26-17)23-9-7-22(8-10-23)13(2)14-4-5-15-16(11-14)25-12-24-15/h4-5,11,13H,3,6-10,12H2,1-2H3,(H,19,20)/t13-/m0/s1
InChIKeyAGGUNCROVWAGHR-ZDUSSCGKSA-N
XLogP2.97
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine (CID 118911079) is 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine is CCCNc1nnc(N2CCN([C@@H](C)c3ccc4c(c3)OCO4)CC2)s1.
What is the InChIKey of 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine?
The InChIKey is AGGUNCROVWAGHR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-3-6-19-17-20-21-18(26-17)23-9-7-22(8-10-23)13(2)14-4-5-15-16(11-14)25-12-24-15/h4-5,11,13H,3,6-10,12H2,1-2H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine?
5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine has a molecular weight of 375.50 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-N-propyl-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 118911079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).