5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride

C18H23ClN4O4 — CID 146119660

IUPAC5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESC[C@@H](NC(=O)NC1CCCCC1)c1onc(-c2cccnc2)c1C(=O)O.Cl
InChIInChI=1S/C18H22N4O4.ClH/c1-11(20-18(25)21-13-7-3-2-4-8-13)16-14(17(23)24)15(22-26-16)12-6-5-9-19-10-12;/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,23,24)(H2,20,21,25);1H/t11-;/m1./s1
InChIKeyFZLSEKXKACCCCF-RFVHGSKJSA-N
MW394.86 g/mol
LogP3.55
Rot. Bonds5

About 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride

5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride (PubChem CID 146119660) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride
PubChem CID146119660
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Name5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride
SMILESC[C@@H](NC(=O)NC1CCCCC1)c1onc(-c2cccnc2)c1C(=O)O.Cl
InChIInChI=1S/C18H22N4O4.ClH/c1-11(20-18(25)21-13-7-3-2-4-8-13)16-14(17(23)24)15(22-26-16)12-6-5-9-19-10-12;/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,23,24)(H2,20,21,25);1H/t11-;/m1./s1
InChIKeyFZLSEKXKACCCCF-RFVHGSKJSA-N
XLogP3.55
TPSA117.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The IUPAC name of 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride (CID 146119660) is 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride is C[C@@H](NC(=O)NC1CCCCC1)c1onc(-c2cccnc2)c1C(=O)O.Cl.
What is the InChIKey of 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride?
The InChIKey is FZLSEKXKACCCCF-RFVHGSKJSA-N. The full InChI is InChI=1S/C18H22N4O4.ClH/c1-11(20-18(25)21-13-7-3-2-4-8-13)16-14(17(23)24)15(22-26-16)12-6-5-9-19-10-12;/h5-6,9-11,13H,2-4,7-8H2,1H3,(H,23,24)(H2,20,21,25);1H/t11-;/m1./s1.
What are the key properties of 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride?
5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride has a molecular weight of 394.86 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-(cyclohexylcarbamoylamino)ethyl]-3-pyridin-3-yl-1,2-oxazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 146119660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).