N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C20H21N5O3S — CID 44816267

IUPACN-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1cc(-c2cnc3sc(NCCc4ccncc4)nn23)cc(OC)c1OC
InChIInChI=1S/C20H21N5O3S/c1-26-16-10-14(11-17(27-2)18(16)28-3)15-12-23-20-25(15)24-19(29-20)22-9-6-13-4-7-21-8-5-13/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,22,24)
InChIKeyMQBCLKCSMRVZJO-UHFFFAOYSA-N
MW411.49 g/mol
LogP3.53
Rot. Bonds8

About N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 44816267) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound NameN-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID44816267
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC NameN-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1cc(-c2cnc3sc(NCCc4ccncc4)nn23)cc(OC)c1OC
InChIInChI=1S/C20H21N5O3S/c1-26-16-10-14(11-17(27-2)18(16)28-3)15-12-23-20-25(15)24-19(29-20)22-9-6-13-4-7-21-8-5-13/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,22,24)
InChIKeyMQBCLKCSMRVZJO-UHFFFAOYSA-N
XLogP3.53
TPSA82.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 44816267) is N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is COc1cc(-c2cnc3sc(NCCc4ccncc4)nn23)cc(OC)c1OC.
What is the InChIKey of N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is MQBCLKCSMRVZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-26-16-10-14(11-17(27-2)18(16)28-3)15-12-23-20-25(15)24-19(29-20)22-9-6-13-4-7-21-8-5-13/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,22,24).
What are the key properties of N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 411.49 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-4-ylethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 44816267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).