2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine

C32H28F3IN8O4S2 — CID 157485317

IUPAC2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)c(C)nc3s2)cc1OC.COc1ccc(-c2nn3c(I)c(C)nc3s2)cc1OC
InChIInChI=1S/C19H16F3N5O2S.C13H12IN3O2S/c1-9-15(11-6-12(19(20,21)22)16(23)24-8-11)27-18(25-9)30-17(26-27)10-4-5-13(28-2)14(7-10)29-3;1-7-11(14)17-13(15-7)20-12(16-17)8-4-5-9(18-2)10(6-8)19-3/h4-8H,1-3H3,(H2,23,24);4-6H,1-3H3
InChIKeyBWQLABGSLMGLSA-UHFFFAOYSA-N
MW836.66 g/mol
LogP7.83
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine

2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 157485317) has the molecular formula C32H28F3IN8O4S2 and a molecular weight of 836.66 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID157485317
Molecular FormulaC32H28F3IN8O4S2
Molecular Weight836.66 g/mol
Exact Mass836.07
IUPAC Name2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)c(C)nc3s2)cc1OC.COc1ccc(-c2nn3c(I)c(C)nc3s2)cc1OC
InChIInChI=1S/C19H16F3N5O2S.C13H12IN3O2S/c1-9-15(11-6-12(19(20,21)22)16(23)24-8-11)27-18(25-9)30-17(26-27)10-4-5-13(28-2)14(7-10)29-3;1-7-11(14)17-13(15-7)20-12(16-17)8-4-5-9(18-2)10(6-8)19-3/h4-8H,1-3H3,(H2,23,24);4-6H,1-3H3
InChIKeyBWQLABGSLMGLSA-UHFFFAOYSA-N
XLogP7.83
TPSA136.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.66
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine with MolForge

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Related Compounds

2-Amino-5-[2-(3,4-dimethoxy-phenyl)-imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-nicotinonitrile
CID 46941128
5-[2-(3,4-Dimethoxy-phenyl)-imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-pyridine-2-carbonitrile
CID 66716849
2-(3,4-Dimethoxy-phenyl)-5-[6-(4-methyl-piperazin-1-yl)-5-trifluoromethyl-pyridin-3-yl]-imidazo[2,1-b][1,3,4]thiadiazole
CID 66716981
5-[2-(4-Methoxy-phenyl)-imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-trifluoromethyl-pyridin-2-ylamine
CID 66717007
2-(3,4-Dimethoxy-phenyl)-5-(6-methoxy-pyridin-3-yl)-6-methyl-imidazo[2,1-b][1,3,4]thiadiazole
CID 46941036
2-(3,4-Dimethoxyphenyl)-6-[2-(1,2,4-triazol-1-yl)-5-(trifluoromethoxy)phenyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 155534358
5-[2-(3,4-Dimethoxy-phenyl)-6-methyl-imidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-trifluoromethyl-pyridin-2-ylamine
CID 46940947
2-(4-(5-(6-amino-5-(trifluoromethyl)pyridin-3-yl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl)-2-methoxyphenoxy)-N,N-dimethylacetamide
CID 46941040
2-[4-[5-[6-Amino-5-(trifluoromethyl)-3-pyridinyl]-6-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid
CID 66716881
2-[4-[6-[6-Amino-5-(trifluoromethyl)-3-pyridinyl]-5-methylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-2-methoxyphenoxy]ethylcarbamic acid
CID 66716882
2-(3,4-Dimethoxy-phenyl)-5-(6-piperazin-1-yl-5-trifluoromethyl-pyridin-3-yl)-imidazo[2,1-b][1,3,4]thiadiazole
CID 66716952
2-(3,4-Dimethoxyphenyl)-6-[6-piperazin-1-yl-5-(trifluoromethyl)-3-pyridinyl]imidazo[2,1-b][1,3,4]thiadiazole
CID 66716953

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 157485317) is 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine is COc1ccc(-c2nn3c(-c4cnc(N)c(C(F)(F)F)c4)c(C)nc3s2)cc1OC.COc1ccc(-c2nn3c(I)c(C)nc3s2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is BWQLABGSLMGLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N5O2S.C13H12IN3O2S/c1-9-15(11-6-12(19(20,21)22)16(23)24-8-11)27-18(25-9)30-17(26-27)10-4-5-13(28-2)14(7-10)29-3;1-7-11(14)17-13(15-7)20-12(16-17)8-4-5-9(18-2)10(6-8)19-3/h4-8H,1-3H3,(H2,23,24);4-6H,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine?
2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 836.66 g/mol, XLogP of 7.83, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-5-iodo-6-methylimidazo[2,1-b][1,3,4]thiadiazole;5-[2-(3,4-dimethoxyphenyl)-6-methylimidazo[2,1-b][1,3,4]thiadiazol-5-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 157485317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).