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

C20H22ClN7O2 — CID 120566642

IUPACN-[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
SMILESCc1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)c2c(C(C)C)noc2n1.Cl
InChIInChI=1S/C20H21N7O2.ClH/c1-10(2)17-16-14(8-11(3)22-20(16)29-27-17)19(28)23-13-6-4-12(5-7-13)18-24-15(9-21)25-26-18;/h4-8,10H,9,21H2,1-3H3,(H,23,28)(H,24,25,26);1H
InChIKeySEDLXVUSSMUGDQ-UHFFFAOYSA-N
MW427.90 g/mol
LogP3.57
Rot. Bonds5

About 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

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 (PubChem CID 120566642) has the molecular formula C20H22ClN7O2 and a molecular weight of 427.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID120566642
Molecular FormulaC20H22ClN7O2
Molecular Weight427.90 g/mol
Exact Mass427.15
IUPAC NameN-[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
SMILESCc1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)c2c(C(C)C)noc2n1.Cl
InChIInChI=1S/C20H21N7O2.ClH/c1-10(2)17-16-14(8-11(3)22-20(16)29-27-17)19(28)23-13-6-4-12(5-7-13)18-24-15(9-21)25-26-18;/h4-8,10H,9,21H2,1-3H3,(H,23,28)(H,24,25,26);1H
InChIKeySEDLXVUSSMUGDQ-UHFFFAOYSA-N
XLogP3.57
TPSA135.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.90
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C(=O)Nc2ccc(-c3n[nH]c(CN)n3)cc2)c2c(C(C)C)noc2n1.Cl.
What is the InChIKey of 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?
The InChIKey is SEDLXVUSSMUGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O2.ClH/c1-10(2)17-16-14(8-11(3)22-20(16)29-27-17)19(28)23-13-6-4-12(5-7-13)18-24-15(9-21)25-26-18;/h4-8,10H,9,21H2,1-3H3,(H,23,28)(H,24,25,26);1H.
What are the key properties of 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?
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 has a molecular weight of 427.90 g/mol, XLogP of 3.57, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 120566642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).