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

C16H18Cl2N6S — CID 139440556

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-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)C1
InChIInChI=1S/C16H18Cl2N6S/c1-16(7-19)5-6-23(8-16)15-22-24-13(20)12(21-14(24)25-15)9-3-2-4-10(17)11(9)18/h2-4H,5-8,19-20H2,1H3
InChIKeySZSCVHBFVFIBGI-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.52
Rot. Bonds3

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

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (PubChem CID 139440556) has the molecular formula C16H18Cl2N6S and a molecular weight of 397.34 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine
PubChem CID139440556
Molecular FormulaC16H18Cl2N6S
Molecular Weight397.34 g/mol
Exact Mass396.07
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-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)C1
InChIInChI=1S/C16H18Cl2N6S/c1-16(7-19)5-6-23(8-16)15-22-24-13(20)12(21-14(24)25-15)9-3-2-4-10(17)11(9)18/h2-4H,5-8,19-20H2,1H3
InChIKeySZSCVHBFVFIBGI-UHFFFAOYSA-N
XLogP3.52
TPSA85.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine (CID 139440556) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-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)C1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
The InChIKey is SZSCVHBFVFIBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N6S/c1-16(7-19)5-6-23(8-16)15-22-24-13(20)12(21-14(24)25-15)9-3-2-4-10(17)11(9)18/h2-4H,5-8,19-20H2,1H3.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine has a molecular weight of 397.34 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-6-(2,3-dichlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-amine is sourced from PubChem (CID 139440556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).