N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine

C19H22N6O2S — CID 11603670

IUPACN-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCN(CC1CCN(Cc2ccc3c(c2)OCO3)C1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C19H22N6O2S/c1-23(19-21-18(22-28-19)25-7-5-20-12-25)9-15-4-6-24(11-15)10-14-2-3-16-17(8-14)27-13-26-16/h2-3,5,7-8,12,15H,4,6,9-11,13H2,1H3
InChIKeyKYMWFUPAPRDTKR-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.41
Rot. Bonds6

About N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine

N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine (PubChem CID 11603670) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine
PubChem CID11603670
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC NameN-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine
SMILESCN(CC1CCN(Cc2ccc3c(c2)OCO3)C1)c1nc(-n2ccnc2)ns1
InChIInChI=1S/C19H22N6O2S/c1-23(19-21-18(22-28-19)25-7-5-20-12-25)9-15-4-6-24(11-15)10-14-2-3-16-17(8-14)27-13-26-16/h2-3,5,7-8,12,15H,4,6,9-11,13H2,1H3
InChIKeyKYMWFUPAPRDTKR-UHFFFAOYSA-N
XLogP2.41
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N,N-dimethylethane-1,2-diamine
CID 68716371
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
CID 11538267
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine;hexanedioic acid
CID 16750411
4-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-2,6-dimethylpyridine
CID 135135436
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)acetamide
CID 58654323
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(1,3-benzodioxol-5-ylmethyl)-1-(2-imidazol-1-ylpyrimidin-4-yl)piperazin-2-yl]acetamide
CID 174356255
ethyl 5-[2-(1,3-benzodioxol-5-yl)ethylcarbamoyl]-1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylate
CID 58654391
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
CID 80550714
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[1-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)cyclopropyl]urea;1-N-(1,3-benzodioxol-5-ylmethyl)-3-N,3-dimethyl-3-N-[3-(1,2,4-triazol-1-yl)-1,2,4-thiadiazol-5-yl]butane-1,3-diamine;1-(1-benzothiophen-5-ylmethyl)-N-[2-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)propan-2-yl]pyrrolidin-3-amine
CID 159638564
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
4-[5-(1,3-benzodioxol-5-yl)-2-methylpentan-2-yl]-2-imidazol-1-yl-6-methylpyrimidine;hydrazine;hydrochloride
CID 68697142

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine (CID 11603670) is N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine is CN(CC1CCN(Cc2ccc3c(c2)OCO3)C1)c1nc(-n2ccnc2)ns1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine?
The InChIKey is KYMWFUPAPRDTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-23(19-21-18(22-28-19)25-7-5-20-12-25)9-15-4-6-24(11-15)10-14-2-3-16-17(8-14)27-13-26-16/h2-3,5,7-8,12,15H,4,6,9-11,13H2,1H3.
What are the key properties of N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine?
N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine has a molecular weight of 398.49 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methyl]-3-imidazol-1-yl-N-methyl-1,2,4-thiadiazol-5-amine is sourced from PubChem (CID 11603670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).