3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid

C13H15N3O3S — CID 16779909

IUPAC3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
SMILESCc1nc(-c2c[nH]c(C(=O)NC(C)CC(=O)O)c2)cs1
InChIInChI=1S/C13H15N3O3S/c1-7(3-12(17)18)15-13(19)10-4-9(5-14-10)11-6-20-8(2)16-11/h4-7,14H,3H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQUZFFCHIUYHRFI-UHFFFAOYSA-N
MW293.35 g/mol
LogP2.04
Rot. Bonds5

About 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid

3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid (PubChem CID 16779909) has the molecular formula C13H15N3O3S and a molecular weight of 293.35 g/mol. Its IUPAC name is 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
PubChem CID16779909
Molecular FormulaC13H15N3O3S
Molecular Weight293.35 g/mol
Exact Mass293.08
IUPAC Name3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid
SMILESCc1nc(-c2c[nH]c(C(=O)NC(C)CC(=O)O)c2)cs1
InChIInChI=1S/C13H15N3O3S/c1-7(3-12(17)18)15-13(19)10-4-9(5-14-10)11-6-20-8(2)16-11/h4-7,14H,3H2,1-2H3,(H,15,19)(H,17,18)
InChIKeyQUZFFCHIUYHRFI-UHFFFAOYSA-N
XLogP2.04
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-aminopropan-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 120506653
3-methoxy-2-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]propanoic acid
CID 81084843
N-(2-amino-2-methylpropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
CID 119626504
N'-benzoyl-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbohydrazide
CID 35513092
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxylate
CID 41113795
N-(3-aminopropyl)-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide;dihydrochloride
CID 119405470
N-[(1-hydroxycycloheptyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 111433112
N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 112797856
N-[(2S)-2-[(3R)-3-methylpiperidin-1-yl]propyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 100851865
4-(2-methyl-1,3-thiazol-4-yl)-N-pyrrolidin-3-yl-1H-pyrrole-2-carboxamide
CID 119450224
N-[(3-hydroxyphenyl)methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 71137212
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carboxamide
CID 94173368

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid?
The IUPAC name of 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid (CID 16779909) is 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid is Cc1nc(-c2c[nH]c(C(=O)NC(C)CC(=O)O)c2)cs1.
What is the InChIKey of 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid?
The InChIKey is QUZFFCHIUYHRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3S/c1-7(3-12(17)18)15-13(19)10-4-9(5-14-10)11-6-20-8(2)16-11/h4-7,14H,3H2,1-2H3,(H,15,19)(H,17,18).
What are the key properties of 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid?
3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid has a molecular weight of 293.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methyl-1,3-thiazol-4-yl)-1H-pyrrole-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 16779909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).