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

C17H22N6OS — CID 11624646

IUPACN'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCOc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1
InChIInChI=1S/C17H22N6OS/c1-22(17-20-16(21-25-17)23-11-9-19-13-23)10-3-8-18-12-14-4-6-15(24-2)7-5-14/h4-7,9,11,13,18H,3,8,10,12H2,1-2H3
InChIKeyIPAFVGMSAVVXAZ-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.35
Rot. Bonds9

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

N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine (PubChem CID 11624646) has the molecular formula C17H22N6OS and a molecular weight of 358.47 g/mol. Its IUPAC name is N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
PubChem CID11624646
Molecular FormulaC17H22N6OS
Molecular Weight358.47 g/mol
Exact Mass358.16
IUPAC NameN'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
SMILESCOc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1
InChIInChI=1S/C17H22N6OS/c1-22(17-20-16(21-25-17)23-11-9-19-13-23)10-3-8-18-12-14-4-6-15(24-2)7-5-14/h4-7,9,11,13,18H,3,8,10,12H2,1-2H3
InChIKeyIPAFVGMSAVVXAZ-UHFFFAOYSA-N
XLogP2.35
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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
Thioamide deriv. 74
CID 6539211
Thioamide deriv. 77
CID 6539214
2-[1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-propylacetamide
CID 7151044
1-[Bis(4-methoxyphenyl)methyl]imidazole
CID 10968400
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
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
2-[3-(1,3-benzodioxol-5-ylmethylamino)propyl-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)amino]-N-methylacetamide
CID 11590027
[{3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-propyl}-(3-imidazol-1-yl-[1,2,4]thiadiazol-5-yl)-amino]-acetonitrile
CID 11625423
N-(1,3-benzodioxol-5-ylmethyl)-N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N'-propylpropane-1,3-diamine
CID 11639946

Frequently Asked Questions

What is the IUPAC name of N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine (CID 11624646) is N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine.
What is the SMILES notation for N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine is COc1ccc(CNCCCN(C)c2nc(-n3ccnc3)ns2)cc1.
What is the InChIKey of N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine?
The InChIKey is IPAFVGMSAVVXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6OS/c1-22(17-20-16(21-25-17)23-11-9-19-13-23)10-3-8-18-12-14-4-6-15(24-2)7-5-14/h4-7,9,11,13,18H,3,8,10,12H2,1-2H3.
What are the key properties of N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine?
N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine has a molecular weight of 358.47 g/mol, XLogP of 2.35, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-imidazol-1-yl-1,2,4-thiadiazol-5-yl)-N-[(4-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 11624646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).