N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine

C17H23IN6O2S — CID 143475223

IUPACN-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine
SMILESCOc1ccc(CNCCCN(C)c2nc(N3C=CN=I3)ns2)cc1OC
InChIInChI=1S/C17H23IN6O2S/c1-23(17-21-16(22-27-17)24-10-8-20-18-24)9-4-7-19-12-13-5-6-14(25-2)15(11-13)26-3/h5-6,8,10-11,19H,4,7,9,12H2,1-3H3
InChIKeyMZWJZHZDGCTYTR-UHFFFAOYSA-N
MW502.38 g/mol
LogP3.53
Rot. Bonds10

About N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine

N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine (PubChem CID 143475223) has the molecular formula C17H23IN6O2S and a molecular weight of 502.38 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine
PubChem CID143475223
Molecular FormulaC17H23IN6O2S
Molecular Weight502.38 g/mol
Exact Mass502.06
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine
SMILESCOc1ccc(CNCCCN(C)c2nc(N3C=CN=I3)ns2)cc1OC
InChIInChI=1S/C17H23IN6O2S/c1-23(17-21-16(22-27-17)24-10-8-20-18-24)9-4-7-19-12-13-5-6-14(25-2)15(11-13)26-3/h5-6,8,10-11,19H,4,7,9,12H2,1-3H3
InChIKeyMZWJZHZDGCTYTR-UHFFFAOYSA-N
XLogP3.53
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine (CID 143475223) is N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-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-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine is COc1ccc(CNCCCN(C)c2nc(N3C=CN=I3)ns2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine?
The InChIKey is MZWJZHZDGCTYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23IN6O2S/c1-23(17-21-16(22-27-17)24-10-8-20-18-24)9-4-7-19-12-13-5-6-14(25-2)15(11-13)26-3/h5-6,8,10-11,19H,4,7,9,12H2,1-3H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine?
N-[(3,4-dimethoxyphenyl)methyl]-N'-[3-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine has a molecular weight of 502.38 g/mol, XLogP of 3.53, 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-(1λ3-ioda-2,5-diazacyclopenta-3,5-dien-2-yl)-1,2,4-thiadiazol-5-yl]-N'-methylpropane-1,3-diamine is sourced from PubChem (CID 143475223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).