2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

C17H20Cl2N6S — CID 139434668

IUPAC2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCC1(CN)CCN(c2nn3c(N)c(-c4cccc(Cl)c4Cl)nc3s2)CC1
InChIInChI=1S/C17H20Cl2N6S/c1-17(9-20)5-7-24(8-6-17)16-23-25-14(21)13(22-15(25)26-16)10-3-2-4-11(18)12(10)19/h2-4H,5-9,20-21H2,1H3
InChIKeyGUFVBJQJQOIGAD-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.91
Rot. Bonds3

About 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine

2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 139434668) has the molecular formula C17H20Cl2N6S and a molecular weight of 411.36 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID139434668
Molecular FormulaC17H20Cl2N6S
Molecular Weight411.36 g/mol
Exact Mass410.08
IUPAC Name2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
SMILESCC1(CN)CCN(c2nn3c(N)c(-c4cccc(Cl)c4Cl)nc3s2)CC1
InChIInChI=1S/C17H20Cl2N6S/c1-17(9-20)5-7-24(8-6-17)16-23-25-14(21)13(22-15(25)26-16)10-3-2-4-11(18)12(10)19/h2-4H,5-9,20-21H2,1H3
InChIKeyGUFVBJQJQOIGAD-UHFFFAOYSA-N
XLogP3.91
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 139434668) is 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.
What is the SMILES notation for 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is CC1(CN)CCN(c2nn3c(N)c(-c4cccc(Cl)c4Cl)nc3s2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is GUFVBJQJQOIGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N6S/c1-17(9-20)5-7-24(8-6-17)16-23-25-14(21)13(22-15(25)26-16)10-3-2-4-11(18)12(10)19/h2-4H,5-9,20-21H2,1H3.
What are the key properties of 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 411.36 g/mol, XLogP of 3.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 139434668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).