1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid

C12H17N3O3S — CID 102784130

IUPAC1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC(=O)Nc1nc(CN2CCC(C)C2C(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-7-3-4-15(10(7)11(17)18)5-9-6-19-12(14-9)13-8(2)16/h6-7,10H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyKNOGLOUEDGSNIP-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.40
Rot. Bonds4

About 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102784130) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102784130
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC(=O)Nc1nc(CN2CCC(C)C2C(=O)O)cs1
InChIInChI=1S/C12H17N3O3S/c1-7-3-4-15(10(7)11(17)18)5-9-6-19-12(14-9)13-8(2)16/h6-7,10H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyKNOGLOUEDGSNIP-UHFFFAOYSA-N
XLogP1.40
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102784529
N-[4-[[3-(aminomethyl)-4-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 114961490
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-1,3-thiazol-2-yl]acetamide
CID 51226338
N-[4-[[2-(methylaminomethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 81490722
N-[4-[[2-(methylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 63250166
2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 43521730
N-[4-[[(3S)-3-methylpiperazin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 104977309
N-[4-[(3-methylpiperazin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide;dihydrochloride
CID 119924458
N-[4-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 80552624
N-[4-[(2-methylmorpholin-4-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 51294676
N-[4-[(4-amino-3,3-dimethylpiperidin-1-yl)methyl]-1,3-thiazol-2-yl]acetamide
CID 120775766
N-[1-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperidin-4-yl]cyclopropanecarboxamide
CID 37469833

Frequently Asked Questions

What is the IUPAC name of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102784130) is 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid is CC(=O)Nc1nc(CN2CCC(C)C2C(=O)O)cs1.
What is the InChIKey of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is KNOGLOUEDGSNIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-7-3-4-15(10(7)11(17)18)5-9-6-19-12(14-9)13-8(2)16/h6-7,10H,3-5H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 283.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102784130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).