6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

C18H22N6S — CID 133367401

IUPAC6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCc1cccc2nc(CNc3nn4cc(C(C)(C)C)nc4s3)n(C)c12
InChIInChI=1S/C18H22N6S/c1-11-7-6-8-12-15(11)23(5)14(20-12)9-19-16-22-24-10-13(18(2,3)4)21-17(24)25-16/h6-8,10H,9H2,1-5H3,(H,19,22)
InChIKeyXBFZCQHYRXJCCO-UHFFFAOYSA-N
MW354.48 g/mol
LogP3.90
Rot. Bonds3

About 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (PubChem CID 133367401) has the molecular formula C18H22N6S and a molecular weight of 354.48 g/mol. Its IUPAC name is 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.

Molecular Properties

Compound Name6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
PubChem CID133367401
Molecular FormulaC18H22N6S
Molecular Weight354.48 g/mol
Exact Mass354.16
IUPAC Name6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine
SMILESCc1cccc2nc(CNc3nn4cc(C(C)(C)C)nc4s3)n(C)c12
InChIInChI=1S/C18H22N6S/c1-11-7-6-8-12-15(11)23(5)14(20-12)9-19-16-22-24-10-13(18(2,3)4)21-17(24)25-16/h6-8,10H,9H2,1-5H3,(H,19,22)
InChIKeyXBFZCQHYRXJCCO-UHFFFAOYSA-N
XLogP3.90
TPSA60.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The IUPAC name of 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine (CID 133367401) is 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine.
What is the SMILES notation for 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The canonical SMILES for 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is Cc1cccc2nc(CNc3nn4cc(C(C)(C)C)nc4s3)n(C)c12.
What is the InChIKey of 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
The InChIKey is XBFZCQHYRXJCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6S/c1-11-7-6-8-12-15(11)23(5)14(20-12)9-19-16-22-24-10-13(18(2,3)4)21-17(24)25-16/h6-8,10H,9H2,1-5H3,(H,19,22).
What are the key properties of 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine?
6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine has a molecular weight of 354.48 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-N-[(1,7-dimethylbenzimidazol-2-yl)methyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine is sourced from PubChem (CID 133367401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).