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

C18H18N4O3S2 — CID 44816265

IUPACN-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1cc(-c2cnc3sc(NCc4cccs4)nn23)cc(OC)c1OC
InChIInChI=1S/C18H18N4O3S2/c1-23-14-7-11(8-15(24-2)16(14)25-3)13-10-20-18-22(13)21-17(27-18)19-9-12-5-4-6-26-12/h4-8,10H,9H2,1-3H3,(H,19,21)
InChIKeyJRBNYUWNABHIHH-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.16
Rot. Bonds7

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

N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 44816265) has the molecular formula C18H18N4O3S2 and a molecular weight of 402.50 g/mol. Its IUPAC name is N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound NameN-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID44816265
Molecular FormulaC18H18N4O3S2
Molecular Weight402.50 g/mol
Exact Mass402.08
IUPAC NameN-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCOc1cc(-c2cnc3sc(NCc4cccs4)nn23)cc(OC)c1OC
InChIInChI=1S/C18H18N4O3S2/c1-23-14-7-11(8-15(24-2)16(14)25-3)13-10-20-18-22(13)21-17(27-18)19-9-12-5-4-6-26-12/h4-8,10H,9H2,1-3H3,(H,19,21)
InChIKeyJRBNYUWNABHIHH-UHFFFAOYSA-N
XLogP4.16
TPSA69.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 44816265) is N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is COc1cc(-c2cnc3sc(NCc4cccs4)nn23)cc(OC)c1OC.
What is the InChIKey of N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is JRBNYUWNABHIHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2/c1-23-14-7-11(8-15(24-2)16(14)25-3)13-10-20-18-22(13)21-17(27-18)19-9-12-5-4-6-26-12/h4-8,10H,9H2,1-3H3,(H,19,21).
What are the key properties of N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 402.50 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(thiophen-2-ylmethyl)-5-(3,4,5-trimethoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 44816265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).