N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

C18H24N6O2S — CID 11703771

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCOc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1OC
InChIInChI=1S/C18H24N6O2S/c1-23(18-21-17(22-27-18)24-10-8-20-13-24)9-4-7-19-12-14-5-6-15(25-2)16(11-14)26-3/h5-6,8,10-11,13,19H,4,7,9,12H2,1-3H3
InChIKeyMUGNXLVOYHPYEX-UHFFFAOYSA-N
MW388.50 g/mol
LogP2.36
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine

N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (PubChem CID 11703771) has the molecular formula C18H24N6O2S and a molecular weight of 388.50 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
PubChem CID11703771
Molecular FormulaC18H24N6O2S
Molecular Weight388.50 g/mol
Exact Mass388.17
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine
SMILESCOc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1OC
InChIInChI=1S/C18H24N6O2S/c1-23(18-21-17(22-27-18)24-10-8-20-13-24)9-4-7-19-12-14-5-6-15(25-2)16(11-14)26-3/h5-6,8,10-11,13,19H,4,7,9,12H2,1-3H3
InChIKeyMUGNXLVOYHPYEX-UHFFFAOYSA-N
XLogP2.36
TPSA77.33 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Kd7040
CID 11646432
Thioamide deriv. 70
CID 6539207
N-(3-(1H-imidazol-1-yl)propyl)-1-(3,4-dimethoxyphenyl)cyclopropanecarbothioamide
CID 6539215
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(1,3-thiazol-2-ylmethyl)propane-1,3-diamine
CID 11496223
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-n,n-dimethyl-acetamide
CID 11532340
Ethyl 2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]acetate
CID 11532357
N'-(2,3-dihydro-benzo[1,4]dioxin-6-ylmethyl)-N-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-N-methyl-propane-1,3-diamine
CID 11538267
2-[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-acetamide
CID 11546144
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-(thiophen-2-ylmethyl)propane-1,3-diamine
CID 11561546
2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N-methylacetamide
CID 11590027
N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 11624646
[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-acetonitrile
CID 11625423

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine (CID 11703771) is N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is COc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
The InChIKey is MUGNXLVOYHPYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2S/c1-23(18-21-17(22-27-18)24-10-8-20-13-24)9-4-7-19-12-14-5-6-15(25-2)16(11-14)26-3/h5-6,8,10-11,13,19H,4,7,9,12H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine?
N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine has a molecular weight of 388.50 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 11703771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).