4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid

C12H21N3O2S — CID 65270163

IUPAC4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
SMILESCC(CCNc1nc(C(C)C)ns1)CCC(=O)O
InChIInChI=1S/C12H21N3O2S/c1-8(2)11-14-12(18-15-11)13-7-6-9(3)4-5-10(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyAEJBZSQREYYCKB-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.96
Rot. Bonds8

About 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid

4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid (PubChem CID 65270163) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid.

Molecular Properties

Compound Name4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
PubChem CID65270163
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid
SMILESCC(CCNc1nc(C(C)C)ns1)CCC(=O)O
InChIInChI=1S/C12H21N3O2S/c1-8(2)11-14-12(18-15-11)13-7-6-9(3)4-5-10(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)(H,13,14,15)
InChIKeyAEJBZSQREYYCKB-UHFFFAOYSA-N
XLogP2.96
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-4-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
CID 81065823
N-propan-2-yl-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propanamide
CID 113247405
3-propan-2-yl-N-propyl-1,2,4-thiadiazol-5-amine
CID 65269095
N-(5-chloro-4-methylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 106154768
(3-propan-2-yl-1,2,4-thiadiazol-5-yl)carbamic acid
CID 68803275
N-(5-chloropentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 107320621
2-[1-[[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclohexyl]acetic acid
CID 65270509
1-[(2R)-2-methylpiperidin-1-yl]-3-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]propan-1-one
CID 97221836
N-(3-methylbut-2-enyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 103525237
N-(5-methylsulfanylpentyl)-3-propan-2-yl-1,2,4-thiadiazol-5-amine
CID 104925633
4-[2-[(3-cyclopropyl-1,2,4-thiadiazol-5-yl)amino]ethyl]heptanoic acid
CID 65270322
4-methyl-6-[(2-methyl-1,3-thiazole-4-carbonyl)amino]hexanoic acid
CID 65199664

Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid?
The IUPAC name of 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid (CID 65270163) is 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid.
What is the SMILES notation for 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid?
The canonical SMILES for 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid is CC(CCNc1nc(C(C)C)ns1)CCC(=O)O.
What is the InChIKey of 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid?
The InChIKey is AEJBZSQREYYCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-8(2)11-14-12(18-15-11)13-7-6-9(3)4-5-10(16)17/h8-9H,4-7H2,1-3H3,(H,16,17)(H,13,14,15).
What are the key properties of 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid?
4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid has a molecular weight of 271.39 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[(3-propan-2-yl-1,2,4-thiadiazol-5-yl)amino]hexanoic acid is sourced from PubChem (CID 65270163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).