N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride

C26H33ClN6O3 — CID 54761333

IUPACN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(CC4CCNCC4)cn3)cc2)no1.Cl
InChIInChI=1S/C26H32N6O3.ClH/c1-26(2,3)22-15-23(32-35-22)31-25(34)30-20-7-5-19(6-8-20)29-24(33)21-9-4-18(16-28-21)14-17-10-12-27-13-11-17;/h4-9,15-17,27H,10-14H2,1-3H3,(H,29,33)(H2,30,31,32,34);1H
InChIKeyCRNUICXXVZUPKE-UHFFFAOYSA-N
MW513.04 g/mol
LogP5.23
Rot. Bonds6

About N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride

N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride (PubChem CID 54761333) has the molecular formula C26H33ClN6O3 and a molecular weight of 513.04 g/mol. Its IUPAC name is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride
PubChem CID54761333
Molecular FormulaC26H33ClN6O3
Molecular Weight513.04 g/mol
Exact Mass512.23
IUPAC NameN-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(CC4CCNCC4)cn3)cc2)no1.Cl
InChIInChI=1S/C26H32N6O3.ClH/c1-26(2,3)22-15-23(32-35-22)31-25(34)30-20-7-5-19(6-8-20)29-24(33)21-9-4-18(16-28-21)14-17-10-12-27-13-11-17;/h4-9,15-17,27H,10-14H2,1-3H3,(H,29,33)(H2,30,31,32,34);1H
InChIKeyCRNUICXXVZUPKE-UHFFFAOYSA-N
XLogP5.23
TPSA121.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride?
The IUPAC name of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride (CID 54761333) is N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride?
The canonical SMILES for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride is CC(C)(C)c1cc(NC(=O)Nc2ccc(NC(=O)c3ccc(CC4CCNCC4)cn3)cc2)no1.Cl.
What is the InChIKey of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride?
The InChIKey is CRNUICXXVZUPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O3.ClH/c1-26(2,3)22-15-23(32-35-22)31-25(34)30-20-7-5-19(6-8-20)29-24(33)21-9-4-18(16-28-21)14-17-10-12-27-13-11-17;/h4-9,15-17,27H,10-14H2,1-3H3,(H,29,33)(H2,30,31,32,34);1H.
What are the key properties of N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride?
N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride has a molecular weight of 513.04 g/mol, XLogP of 5.23, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-5-(piperidin-4-ylmethyl)pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 54761333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).