1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid

C11H14BrN3O3S — CID 115434066

IUPAC1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)Nc1ncc(Br)s1
InChIInChI=1S/C11H14BrN3O3S/c12-7-5-13-10(19-7)15-9(18)14-6-11(8(16)17)3-1-2-4-11/h5H,1-4,6H2,(H,16,17)(H2,13,14,15,18)
InChIKeyJLOHUDUKLDWMPS-UHFFFAOYSA-N
MW348.22 g/mol
LogP2.67
Rot. Bonds4

About 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid

1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid (PubChem CID 115434066) has the molecular formula C11H14BrN3O3S and a molecular weight of 348.22 g/mol. Its IUPAC name is 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
PubChem CID115434066
Molecular FormulaC11H14BrN3O3S
Molecular Weight348.22 g/mol
Exact Mass346.99
IUPAC Name1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCC1)Nc1ncc(Br)s1
InChIInChI=1S/C11H14BrN3O3S/c12-7-5-13-10(19-7)15-9(18)14-6-11(8(16)17)3-1-2-4-11/h5H,1-4,6H2,(H,16,17)(H2,13,14,15,18)
InChIKeyJLOHUDUKLDWMPS-UHFFFAOYSA-N
XLogP2.67
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.22
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid (CID 115434066) is 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCC1)Nc1ncc(Br)s1.
What is the InChIKey of 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid?
The InChIKey is JLOHUDUKLDWMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O3S/c12-7-5-13-10(19-7)15-9(18)14-6-11(8(16)17)3-1-2-4-11/h5H,1-4,6H2,(H,16,17)(H2,13,14,15,18).
What are the key properties of 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid?
1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid has a molecular weight of 348.22 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5-bromo-1,3-thiazol-2-yl)carbamoylamino]methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115434066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).