[5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid

C14H19N2O4PS — CID 50993529

IUPAC[5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCCC2)s1
InChIInChI=1S/C14H19N2O4PS/c15-14-16-13(10-6-7-12(20-10)21(17,18)19)11(22-14)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H2,15,16)(H2,17,18,19)
InChIKeyBZIYPQAPQOJXAO-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.91
Rot. Bonds4

About [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid

[5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (PubChem CID 50993529) has the molecular formula C14H19N2O4PS and a molecular weight of 342.36 g/mol. Its IUPAC name is [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.

Molecular Properties

Compound Name[5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
PubChem CID50993529
Molecular FormulaC14H19N2O4PS
Molecular Weight342.36 g/mol
Exact Mass342.08
IUPAC Name[5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid
SMILESNc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCCC2)s1
InChIInChI=1S/C14H19N2O4PS/c15-14-16-13(10-6-7-12(20-10)21(17,18)19)11(22-14)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H2,15,16)(H2,17,18,19)
InChIKeyBZIYPQAPQOJXAO-UHFFFAOYSA-N
XLogP2.91
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The IUPAC name of [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid (CID 50993529) is [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid.
What is the SMILES notation for [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The canonical SMILES for [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is Nc1nc(-c2ccc(P(=O)(O)O)o2)c(CC2CCCCC2)s1.
What is the InChIKey of [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
The InChIKey is BZIYPQAPQOJXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N2O4PS/c15-14-16-13(10-6-7-12(20-10)21(17,18)19)11(22-14)8-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H2,15,16)(H2,17,18,19).
What are the key properties of [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid?
[5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid has a molecular weight of 342.36 g/mol, XLogP of 2.91, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-amino-5-(cyclohexylmethyl)-1,3-thiazol-4-yl]furan-2-yl]phosphonic acid is sourced from PubChem (CID 50993529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).