N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride

C18H23ClN6O2 — CID 120566104

IUPACN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride
SMILESCCC(CC)c1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)on1.Cl
InChIInChI=1S/C18H22N6O2.ClH/c1-3-11(4-2)14-9-15(26-24-14)18(25)20-13-7-5-12(6-8-13)17-21-16(10-19)22-23-17;/h5-9,11H,3-4,10,19H2,1-2H3,(H,20,25)(H,21,22,23);1H
InChIKeyFZFPASJNNFQSNW-UHFFFAOYSA-N
MW390.88 g/mol
LogP3.50
Rot. Bonds7

About N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride (PubChem CID 120566104) has the molecular formula C18H23ClN6O2 and a molecular weight of 390.88 g/mol. Its IUPAC name is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride
PubChem CID120566104
Molecular FormulaC18H23ClN6O2
Molecular Weight390.88 g/mol
Exact Mass390.16
IUPAC NameN-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride
SMILESCCC(CC)c1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)on1.Cl
InChIInChI=1S/C18H22N6O2.ClH/c1-3-11(4-2)14-9-15(26-24-14)18(25)20-13-7-5-12(6-8-13)17-21-16(10-19)22-23-17;/h5-9,11H,3-4,10,19H2,1-2H3,(H,20,25)(H,21,22,23);1H
InChIKeyFZFPASJNNFQSNW-UHFFFAOYSA-N
XLogP3.50
TPSA122.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-6-methyl-3-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide;hydrochloride
CID 120566642
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(cyclohexylmethyl)butanamide;hydrochloride
CID 120566266
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylpentanamide;hydrochloride
CID 120566330
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(diethylamino)acetamide;dihydrochloride
CID 120566238
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-[4-(2-methylpropyl)phenyl]acetamide;hydrochloride
CID 120567060
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-1-tert-butyl-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 120566660
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-propoxyacetamide
CID 120566401
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-methyl-3-methylsulfanylpropanamide
CID 120566883
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-ethylsulfanyl-3-methylbutanamide
CID 120566631
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-butoxyacetamide;hydrochloride
CID 120566810
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-4-methylsulfanylbutanamide;hydrochloride
CID 120567008
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-2-(2-ethoxyethoxy)acetamide
CID 120567029

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride (CID 120566104) is N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride is CCC(CC)c1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)on1.Cl.
What is the InChIKey of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride?
The InChIKey is FZFPASJNNFQSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2.ClH/c1-3-11(4-2)14-9-15(26-24-14)18(25)20-13-7-5-12(6-8-13)17-21-16(10-19)22-23-17;/h5-9,11H,3-4,10,19H2,1-2H3,(H,20,25)(H,21,22,23);1H.
What are the key properties of N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride?
N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride has a molecular weight of 390.88 g/mol, XLogP of 3.50, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(aminomethyl)-1H-1,2,4-triazol-3-yl]phenyl]-3-pentan-3-yl-1,2-oxazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 120566104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).