4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid

C16H26N4O2S — CID 122127737

IUPAC4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid
SMILESCc1nn2c(CNCC(CC(C)C)C(=O)O)c(C(C)C)nc2s1
InChIInChI=1S/C16H26N4O2S/c1-9(2)6-12(15(21)22)7-17-8-13-14(10(3)4)18-16-20(13)19-11(5)23-16/h9-10,12,17H,6-8H2,1-5H3,(H,21,22)
InChIKeyYADBMJXXXQBDBY-UHFFFAOYSA-N
MW338.48 g/mol
LogP3.06
Rot. Bonds8

About 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid

4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid (PubChem CID 122127737) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid
PubChem CID122127737
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid
SMILESCc1nn2c(CNCC(CC(C)C)C(=O)O)c(C(C)C)nc2s1
InChIInChI=1S/C16H26N4O2S/c1-9(2)6-12(15(21)22)7-17-8-13-14(10(3)4)18-16-20(13)19-11(5)23-16/h9-10,12,17H,6-8H2,1-5H3,(H,21,22)
InChIKeyYADBMJXXXQBDBY-UHFFFAOYSA-N
XLogP3.06
TPSA79.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid (CID 122127737) is 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid is Cc1nn2c(CNCC(CC(C)C)C(=O)O)c(C(C)C)nc2s1.
What is the InChIKey of 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid?
The InChIKey is YADBMJXXXQBDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-9(2)6-12(15(21)22)7-17-8-13-14(10(3)4)18-16-20(13)19-11(5)23-16/h9-10,12,17H,6-8H2,1-5H3,(H,21,22).
What are the key properties of 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid?
4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid has a molecular weight of 338.48 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[[(2-methyl-6-propan-2-ylimidazo[2,1-b][1,3,4]thiadiazol-5-yl)methylamino]methyl]pentanoic acid is sourced from PubChem (CID 122127737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).