2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid

C13H22N2O2S — CID 80569415

IUPAC2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)N(CC(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H22N2O2S/c1-5-10(6-2)15(7-9(3)4)13-14-11(8-18-13)12(16)17/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyNKSGOINTLUYGSA-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.49
Rot. Bonds7

About 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid

2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80569415) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80569415
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCC(CC)N(CC(C)C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H22N2O2S/c1-5-10(6-2)15(7-9(3)4)13-14-11(8-18-13)12(16)17/h8-10H,5-7H2,1-4H3,(H,16,17)
InChIKeyNKSGOINTLUYGSA-UHFFFAOYSA-N
XLogP3.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[bis(2-methylpropyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569265
2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568901
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568911
methyl 2-[butan-2-yl(ethyl)amino]-1,3-thiazole-4-carboxylate
CID 115423481
methyl 2-[methyl(2-methylpropyl)amino]-1,3-thiazole-4-carboxylate
CID 115423463
methyl 2-[1-(dimethylamino)propan-2-yl-ethylamino]-1,3-thiazole-4-carboxylate
CID 103192406
2-[methyl(pentan-3-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696720
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[2-methylpropyl(propan-2-yl)carbamoyl]-1,3-thiazole-4-carboxylic acid
CID 116696928
2-(propan-2-ylsulfanylmethyl)-1,3-thiazole-4-carboxylic acid
CID 65134443
methyl 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-5-carboxylate
CID 80572816
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 70845902

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid (CID 80569415) is 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid is CCC(CC)N(CC(C)C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is NKSGOINTLUYGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-5-10(6-2)15(7-9(3)4)13-14-11(8-18-13)12(16)17/h8-10H,5-7H2,1-4H3,(H,16,17).
What are the key properties of 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid?
2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 270.40 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80569415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).