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

C14H15N3O2S — CID 133358615

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
SMILESc1cc2c(cc1CCNc1nc(C3CC3)ns1)OCO2
InChIInChI=1S/C14H15N3O2S/c1-4-11-12(19-8-18-11)7-9(1)5-6-15-14-16-13(17-20-14)10-2-3-10/h1,4,7,10H,2-3,5-6,8H2,(H,15,16,17)
InChIKeyGPVJQEMGPVSFQA-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.80
Rot. Bonds5

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine (PubChem CID 133358615) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
PubChem CID133358615
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
SMILESc1cc2c(cc1CCNc1nc(C3CC3)ns1)OCO2
InChIInChI=1S/C14H15N3O2S/c1-4-11-12(19-8-18-11)7-9(1)5-6-15-14-16-13(17-20-14)10-2-3-10/h1,4,7,10H,2-3,5-6,8H2,(H,15,16,17)
InChIKeyGPVJQEMGPVSFQA-UHFFFAOYSA-N
XLogP2.80
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 133358618
N-[2-(1,3-benzodioxol-5-yl)ethyl]-6-chloro-2-cyclopropylpyrimidin-4-amine
CID 133432124
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 65271372
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-propyl-1,2,4-thiadiazol-5-amine
CID 65271428
N-[2-(5-chlorothiophen-2-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 103736408
N-[2-(5-bromothiophen-2-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine
CID 103736381
6-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-N,4-N-bis(1,3-benzodioxol-5-ylmethyl)-1,3,5-triazine-2,4,6-triamine
CID 177395032
N-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyethyl)-1,2,4-thiadiazol-5-amine
CID 133352016
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
4-[4-[2-(1,3-benzodioxol-5-yl)ethylamino]-6-chlorothieno[2,3-d]pyrimidin-2-yl]cyclohexane-1-carboxylic acid
CID 23289670
2-[2-(1,3-benzodioxol-5-yl)ethylamino]-7-methyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 18166989
3-cyclopropyl-N-[2-(3-methylimidazol-4-yl)ethyl]-1,2,4-thiadiazol-5-amine
CID 75484718

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine (CID 133358615) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine is c1cc2c(cc1CCNc1nc(C3CC3)ns1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
The InChIKey is GPVJQEMGPVSFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-4-11-12(19-8-18-11)7-9(1)5-6-15-14-16-13(17-20-14)10-2-3-10/h1,4,7,10H,2-3,5-6,8H2,(H,15,16,17).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine has a molecular weight of 289.36 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 133358615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).