2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid

C13H17N3O3S — CID 106178511

IUPAC2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCC1=CCCC1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H17N3O3S/c17-12(18)10-8-20-11(16-10)7-15-13(19)14-6-5-9-3-1-2-4-9/h3,8H,1-2,4-7H2,(H,17,18)(H2,14,15,19)
InChIKeyDILQPZUSTNOVEZ-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.14
Rot. Bonds6

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

2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 106178511) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID106178511
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(NCCC1=CCCC1)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C13H17N3O3S/c17-12(18)10-8-20-11(16-10)7-15-13(19)14-6-5-9-3-1-2-4-9/h3,8H,1-2,4-7H2,(H,17,18)(H2,14,15,19)
InChIKeyDILQPZUSTNOVEZ-UHFFFAOYSA-N
XLogP2.14
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[2-[[2-(cyclohexen-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373690
2-(2-aminoethyl)-N-[2-(cyclopenten-1-yl)ethyl]-1,3-thiazole-4-carboxamide
CID 106175458
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[2-(cyclobutylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374104
2-[[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106420280
2-[(hexylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378622
2-[(cyclobutylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381336
2-[2-(thiophen-3-ylmethylcarbamoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373008
2-[(2-pyridin-3-ylethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66381322
2-[2-[(5-methylthiophen-2-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374533
2-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methylcarbamoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375498
2-[(1,3-thiazol-4-ylmethylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379989

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 106178511) is 2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(NCCC1=CCCC1)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DILQPZUSTNOVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c17-12(18)10-8-20-11(16-10)7-15-13(19)14-6-5-9-3-1-2-4-9/h3,8H,1-2,4-7H2,(H,17,18)(H2,14,15,19).
What are the key properties of 2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 295.36 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopenten-1-yl)ethylcarbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106178511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).