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

C15H19N5O2S — CID 118911117

IUPAC5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nnc(N)s2)CC1
InChIInChI=1S/C15H19N5O2S/c1-10(11-2-3-12-13(8-11)22-9-21-12)19-4-6-20(7-5-19)15-18-17-14(16)23-15/h2-3,8,10H,4-7,9H2,1H3,(H2,16,17)
InChIKeyDHGBIJDAUNOPOX-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.73
Rot. Bonds3

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

5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine (PubChem CID 118911117) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine
PubChem CID118911117
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine
SMILESCC(c1ccc2c(c1)OCO2)N1CCN(c2nnc(N)s2)CC1
InChIInChI=1S/C15H19N5O2S/c1-10(11-2-3-12-13(8-11)22-9-21-12)19-4-6-20(7-5-19)15-18-17-14(16)23-15/h2-3,8,10H,4-7,9H2,1H3,(H2,16,17)
InChIKeyDHGBIJDAUNOPOX-UHFFFAOYSA-N
XLogP1.73
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

(S)-N-(5-(4-(1-(Benzo[d][1,3]dioxol-5-yl)ethyl)piperazin-1-yl)-1,3,4-thiadiazol-2-yl)acetamide
CID 118903008
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 2501883
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-(propan-2-ylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 16196919
US10336775, Example 117
CID 118911143
US10336775, Example 44
CID 118903009
US10336775, Example 141
CID 118911067
US10336775, Example 142
CID 118911079
US10336775, Example 107
CID 118911134
US10336775, Example 108
CID 118911135
US10336775, Example 105
CID 118911140
US10336775, Example 112
CID 118911142
N-[5-[4-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-hydroxypropanamide
CID 118911273

Frequently Asked Questions

What is the IUPAC name of 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine (CID 118911117) is 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine is CC(c1ccc2c(c1)OCO2)N1CCN(c2nnc(N)s2)CC1.
What is the InChIKey of 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
The InChIKey is DHGBIJDAUNOPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-10(11-2-3-12-13(8-11)22-9-21-12)19-4-6-20(7-5-19)15-18-17-14(16)23-15/h2-3,8,10H,4-7,9H2,1H3,(H2,16,17).
What are the key properties of 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine?
5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine has a molecular weight of 333.42 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[1-(1,3-benzodioxol-5-yl)ethyl]piperazin-1-yl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 118911117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).