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

C13H19N3O3S — CID 106697867

IUPAC5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)CC2CCCN2C)nc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8(17)11-10(12(18)19)14-13(20-11)16(3)7-9-5-4-6-15(9)2/h9H,4-7H2,1-3H3,(H,18,19)
InChIKeyJKVDBWFBVDOALA-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.57
Rot. Bonds5

About 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid

5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106697867) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
PubChem CID106697867
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(N(C)CC2CCCN2C)nc1C(=O)O
InChIInChI=1S/C13H19N3O3S/c1-8(17)11-10(12(18)19)14-13(20-11)16(3)7-9-5-4-6-15(9)2/h9H,4-7H2,1-3H3,(H,18,19)
InChIKeyJKVDBWFBVDOALA-UHFFFAOYSA-N
XLogP1.57
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazol-5-yl]ethanone
CID 79313458
4-amino-2-[ethyl(methyl)amino]-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-1,3-thiazole-5-carboxamide
CID 116671275
5-acetyl-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 106697376
4-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 79313038
methyl 2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-5-carboxylate
CID 80572769
5-acetyl-2-[1-cyclopropylethyl(methyl)amino]-1,3-thiazole-4-carboxylic acid
CID 106697044
2-[(1-ethylpyrrolidin-2-yl)methyl-methylamino]-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 79396847
2-N-methyl-2-N-[(1-methylpyrrolidin-2-yl)methyl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,4-diamine
CID 79312814
4-ethyl-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-5-[(propan-2-ylamino)methyl]-1,3-thiazol-2-amine
CID 79311640
1-[2-[cyclohexylmethyl(methyl)amino]-4-methyl-1,3-thiazol-5-yl]ethanone
CID 62750312
2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-2-oxoacetic acid
CID 79315922
5-methyl-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid
CID 115424466

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid (CID 106697867) is 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(N(C)CC2CCCN2C)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JKVDBWFBVDOALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8(17)11-10(12(18)19)14-13(20-11)16(3)7-9-5-4-6-15(9)2/h9H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 297.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106697867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).