4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid

C12H16ClN3O3S — CID 58761589

IUPAC4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCN(Cc2cnc(Cl)s2)C1=O
InChIInChI=1S/C12H16ClN3O3S/c13-11-14-7-9(20-11)8-16-6-2-5-15(12(16)19)4-1-3-10(17)18/h7H,1-6,8H2,(H,17,18)
InChIKeyVCBMHUQTJUELCK-UHFFFAOYSA-N
MW317.80 g/mol
LogP2.29
Rot. Bonds6

About 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid

4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid (PubChem CID 58761589) has the molecular formula C12H16ClN3O3S and a molecular weight of 317.80 g/mol. Its IUPAC name is 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid
PubChem CID58761589
Molecular FormulaC12H16ClN3O3S
Molecular Weight317.80 g/mol
Exact Mass317.06
IUPAC Name4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCN(Cc2cnc(Cl)s2)C1=O
InChIInChI=1S/C12H16ClN3O3S/c13-11-14-7-9(20-11)8-16-6-2-5-15(12(16)19)4-1-3-10(17)18/h7H,1-6,8H2,(H,17,18)
InChIKeyVCBMHUQTJUELCK-UHFFFAOYSA-N
XLogP2.29
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.80
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid?
The IUPAC name of 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid (CID 58761589) is 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid is O=C(O)CCCN1CCCN(Cc2cnc(Cl)s2)C1=O.
What is the InChIKey of 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid?
The InChIKey is VCBMHUQTJUELCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O3S/c13-11-14-7-9(20-11)8-16-6-2-5-15(12(16)19)4-1-3-10(17)18/h7H,1-6,8H2,(H,17,18).
What are the key properties of 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid?
4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid has a molecular weight of 317.80 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-oxo-1,3-diazinan-1-yl]butanoic acid is sourced from PubChem (CID 58761589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).