2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid

C12H17N3O3S — CID 66380568

IUPAC2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)CCCN1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-12(2)4-3-5-15(12)11(18)13-6-9-14-8(7-19-9)10(16)17/h7H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyYECCNIJARXRPSV-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.93
Rot. Bonds3

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

2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380568) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380568
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC1(C)CCCN1C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-12(2)4-3-5-15(12)11(18)13-6-9-14-8(7-19-9)10(16)17/h7H,3-6H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyYECCNIJARXRPSV-UHFFFAOYSA-N
XLogP1.93
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-methylcycloheptanecarbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120527099
2-[[(4-methylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379762
[2-(aminomethyl)-1,3-thiazol-4-yl]-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 66379843
2-[[(4-ethylpiperazine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380157
2-[[(4-methylpiperidine-4-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381291
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[(1,4-oxazepane-4-carbonylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379791
2-[[[2-[1-(methylamino)cyclohexyl]acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381478
2-[[(3-hydroxypyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379596
2-[[(3-hydroxy-4-methylpiperidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 102962114
2-[(cyclobutylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379771
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380568) is 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CC1(C)CCCN1C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is YECCNIJARXRPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-12(2)4-3-5-15(12)11(18)13-6-9-14-8(7-19-9)10(16)17/h7H,3-6H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).