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

C10H16N2O2S — CID 80568901

IUPAC2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)N(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H16N2O2S/c1-4-5-7(2)12(3)10-11-8(6-15-10)9(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyBPVXKDRINGNNOQ-UHFFFAOYSA-N
MW228.32 g/mol
LogP2.47
Rot. Bonds5

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

2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 80568901) has the molecular formula C10H16N2O2S and a molecular weight of 228.32 g/mol. Its IUPAC name is 2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID80568901
Molecular FormulaC10H16N2O2S
Molecular Weight228.32 g/mol
Exact Mass228.09
IUPAC Name2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCCCC(C)N(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H16N2O2S/c1-4-5-7(2)12(3)10-11-8(6-15-10)9(13)14/h6-7H,4-5H2,1-3H3,(H,13,14)
InChIKeyBPVXKDRINGNNOQ-UHFFFAOYSA-N
XLogP2.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 52.47
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)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379968
2-[2-methylpropyl(pentan-3-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569415
2-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-1,3-thiazole-4-carboxylic acid
CID 70845902
2-[methyl-[(2-methylpropan-2-yl)oxy]amino]-1,3-thiazole-4-carboxylic acid
CID 165351685
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
2-[1-(pentan-2-ylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 107886517
2-[(pentan-2-ylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 107886516
2-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1,3-thiazole-4-carboxylic acid
CID 80568911
2-[methyl(oxan-4-yl)amino]-1,3-thiazole-4-carboxylic acid
CID 80569084
2-[but-2-ynoyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
CID 127020702
3-[2-[methyl(4-methylsulfanylbutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103488756

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid (CID 80568901) is 2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid is CCCC(C)N(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is BPVXKDRINGNNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2S/c1-4-5-7(2)12(3)10-11-8(6-15-10)9(13)14/h6-7H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid?
2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 228.32 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(pentan-2-yl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80568901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).