N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine

C19H24N6O2S — CID 143237320

IUPACN-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine
SMILESCN(CCC1=CCC=C2OCOC2=C1)CCN(C)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C19H24N6O2S/c1-23(8-6-15-4-3-5-16-17(12-15)27-14-26-16)10-11-24(2)19-21-18(22-28-19)25-9-7-20-13-25/h4-5,7,9,12-13H,3,6,8,10-11,14H2,1-2H3
InChIKeyGHSMJZHYNDMVFW-UHFFFAOYSA-N
MW400.51 g/mol
LogP2.58
Rot. Bonds8

About N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine

N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine (PubChem CID 143237320) has the molecular formula C19H24N6O2S and a molecular weight of 400.51 g/mol. Its IUPAC name is N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine
PubChem CID143237320
Molecular FormulaC19H24N6O2S
Molecular Weight400.51 g/mol
Exact Mass400.17
IUPAC NameN-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine
SMILESCN(CCC1=CCC=C2OCOC2=C1)CCN(C)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C19H24N6O2S/c1-23(8-6-15-4-3-5-16-17(12-15)27-14-26-16)10-11-24(2)19-21-18(22-28-19)25-9-7-20-13-25/h4-5,7,9,12-13H,3,6,8,10-11,14H2,1-2H3
InChIKeyGHSMJZHYNDMVFW-UHFFFAOYSA-N
XLogP2.58
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine (CID 143237320) is N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine is CN(CCC1=CCC=C2OCOC2=C1)CCN(C)c1nc(-n2ccnc2)ns1.
What is the InChIKey of N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine?
The InChIKey is GHSMJZHYNDMVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O2S/c1-23(8-6-15-4-3-5-16-17(12-15)27-14-26-16)10-11-24(2)19-21-18(22-28-19)25-9-7-20-13-25/h4-5,7,9,12-13H,3,6,8,10-11,14H2,1-2H3.
What are the key properties of N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine?
N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine has a molecular weight of 400.51 g/mol, XLogP of 2.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7H-cyclohepta[d][1,3]dioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 143237320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).