2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid

C12H21N3O2S — CID 65270382

IUPAC2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(C(C)(C)C)ns1)C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-5-6-8(9(16)17)7-13-11-14-10(15-18-11)12(2,3)4/h8H,5-7H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyGHANHPRAJHYODH-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.75
Rot. Bonds6

About 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid

2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid (PubChem CID 65270382) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid
PubChem CID65270382
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC Name2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid
SMILESCCCC(CNc1nc(C(C)(C)C)ns1)C(=O)O
InChIInChI=1S/C12H21N3O2S/c1-5-6-8(9(16)17)7-13-11-14-10(15-18-11)12(2,3)4/h8H,5-7H2,1-4H3,(H,16,17)(H,13,14,15)
InChIKeyGHANHPRAJHYODH-UHFFFAOYSA-N
XLogP2.75
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butanoic acid
CID 65273610
2-[[(4-ethyl-1,3-thiazol-2-yl)amino]methyl]pentanoic acid
CID 65224618
2-[[(4-bromo-1,3-thiazol-2-yl)amino]methyl]pentanoic acid
CID 79398970
3-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]-N-propylpropanamide
CID 65276904
3-tert-butyl-N-(2-chloro-4-methylpentyl)-1,2,4-thiadiazol-5-amine
CID 107156296
2-[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]butan-1-ol
CID 65270930
N'-(3-tert-butyl-1,2,4-thiadiazol-5-yl)-N-methylethane-1,2-diamine
CID 65276265
2-[1-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]cyclobutyl]acetic acid
CID 81161780
3-methyl-2-[[(3-methyl-1,2,4-thiadiazol-5-yl)amino]methyl]butanoic acid
CID 65267662
2-phenyl-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]propanoic acid
CID 107304326
2-methoxy-3-[(3-propyl-1,2,4-thiadiazol-5-yl)amino]propanoic acid
CID 106108351
2-[(quinolin-2-ylamino)methyl]pentanoic acid
CID 65224429

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid?
The IUPAC name of 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid (CID 65270382) is 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid.
What is the SMILES notation for 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid?
The canonical SMILES for 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid is CCCC(CNc1nc(C(C)(C)C)ns1)C(=O)O.
What is the InChIKey of 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid?
The InChIKey is GHANHPRAJHYODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-5-6-8(9(16)17)7-13-11-14-10(15-18-11)12(2,3)4/h8H,5-7H2,1-4H3,(H,16,17)(H,13,14,15).
What are the key properties of 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid?
2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid has a molecular weight of 271.39 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-tert-butyl-1,2,4-thiadiazol-5-yl)amino]methyl]pentanoic acid is sourced from PubChem (CID 65270382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).