N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole

C37H38N12O5S3 — CID 66717187

IUPACN-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cnc(NCCN(C)C)nc4)cnc3s2)cc1OC.COc1ccc(-c2nn3c(-c4cnc(S(C)=O)nc4)cnc3s2)cc1OC
InChIInChI=1S/C20H23N7O2S.C17H15N5O3S2/c1-26(2)8-7-21-19-22-10-14(11-23-19)15-12-24-20-27(15)25-18(30-20)13-5-6-16(28-3)17(9-13)29-4;1-24-13-5-4-10(6-14(13)25-2)15-21-22-12(9-20-17(22)26-15)11-7-18-16(19-8-11)27(3)23/h5-6,9-12H,7-8H2,1-4H3,(H,21,22,23);4-9H,1-3H3
InChIKeyZGPMVPJPCRWKFJ-UHFFFAOYSA-N
MW826.99 g/mol
LogP5.57
Rot. Bonds13

About N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole

N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 66717187) has the molecular formula C37H38N12O5S3 and a molecular weight of 826.99 g/mol. Its IUPAC name is N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound NameN-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID66717187
Molecular FormulaC37H38N12O5S3
Molecular Weight826.99 g/mol
Exact Mass826.23
IUPAC NameN-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole
SMILESCOc1ccc(-c2nn3c(-c4cnc(NCCN(C)C)nc4)cnc3s2)cc1OC.COc1ccc(-c2nn3c(-c4cnc(S(C)=O)nc4)cnc3s2)cc1OC
InChIInChI=1S/C20H23N7O2S.C17H15N5O3S2/c1-26(2)8-7-21-19-22-10-14(11-23-19)15-12-24-20-27(15)25-18(30-20)13-5-6-16(28-3)17(9-13)29-4;1-24-13-5-4-10(6-14(13)25-2)15-21-22-12(9-20-17(22)26-15)11-7-18-16(19-8-11)27(3)23/h5-6,9-12H,7-8H2,1-4H3,(H,21,22,23);4-9H,1-3H3
InChIKeyZGPMVPJPCRWKFJ-UHFFFAOYSA-N
XLogP5.57
TPSA181.20 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.99
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole (CID 66717187) is N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole is COc1ccc(-c2nn3c(-c4cnc(NCCN(C)C)nc4)cnc3s2)cc1OC.COc1ccc(-c2nn3c(-c4cnc(S(C)=O)nc4)cnc3s2)cc1OC.
What is the InChIKey of N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is ZGPMVPJPCRWKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2S.C17H15N5O3S2/c1-26(2)8-7-21-19-22-10-14(11-23-19)15-12-24-20-27(15)25-18(30-20)13-5-6-16(28-3)17(9-13)29-4;1-24-13-5-4-10(6-14(13)25-2)15-21-22-12(9-20-17(22)26-15)11-7-18-16(19-8-11)27(3)23/h5-6,9-12H,7-8H2,1-4H3,(H,21,22,23);4-9H,1-3H3.
What are the key properties of N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole?
N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 826.99 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(3,4-dimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]pyrimidin-2-yl]-N',N'-dimethylethane-1,2-diamine;2-(3,4-dimethoxyphenyl)-5-(2-methylsulfinylpyrimidin-5-yl)imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 66717187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).