6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole

C19H23N7OS2 — CID 55853681

IUPAC6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cn2nc(Sc3nnc(N4CCCC4)n3Cc3ccco3)sc2n1
InChIInChI=1S/C19H23N7OS2/c1-19(2,3)14-12-26-16(20-14)28-18(23-26)29-17-22-21-15(24-8-4-5-9-24)25(17)11-13-7-6-10-27-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeySENVPZYCAMQGTA-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.07
Rot. Bonds5

About 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole

6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole (PubChem CID 55853681) has the molecular formula C19H23N7OS2 and a molecular weight of 429.58 g/mol. Its IUPAC name is 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole.

Molecular Properties

Compound Name6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole
PubChem CID55853681
Molecular FormulaC19H23N7OS2
Molecular Weight429.58 g/mol
Exact Mass429.14
IUPAC Name6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole
SMILESCC(C)(C)c1cn2nc(Sc3nnc(N4CCCC4)n3Cc3ccco3)sc2n1
InChIInChI=1S/C19H23N7OS2/c1-19(2,3)14-12-26-16(20-14)28-18(23-26)29-17-22-21-15(24-8-4-5-9-24)25(17)11-13-7-6-10-27-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3
InChIKeySENVPZYCAMQGTA-UHFFFAOYSA-N
XLogP4.07
TPSA77.28 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole?
The IUPAC name of 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole (CID 55853681) is 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole.
What is the SMILES notation for 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole?
The canonical SMILES for 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole is CC(C)(C)c1cn2nc(Sc3nnc(N4CCCC4)n3Cc3ccco3)sc2n1.
What is the InChIKey of 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole?
The InChIKey is SENVPZYCAMQGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS2/c1-19(2,3)14-12-26-16(20-14)28-18(23-26)29-17-22-21-15(24-8-4-5-9-24)25(17)11-13-7-6-10-27-13/h6-7,10,12H,4-5,8-9,11H2,1-3H3.
What are the key properties of 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole?
6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole has a molecular weight of 429.58 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-[[4-(furan-2-ylmethyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanyl]imidazo[2,1-b][1,3,4]thiadiazole is sourced from PubChem (CID 55853681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).