3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine

C22H27N7O — CID 70309662

IUPAC3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine
SMILESCn1c(C2C=NC=CC2)nnc1N1CCCC[C@@H]1c1cc(C2C=C(N)C=CC2)on1
InChIInChI=1S/C22H27N7O/c1-28-21(16-7-5-10-24-14-16)25-26-22(28)29-11-3-2-9-19(29)18-13-20(30-27-18)15-6-4-8-17(23)12-15/h4-5,8,10,12-16,19H,2-3,6-7,9,11,23H2,1H3/t15?,16?,19-/m1/s1
InChIKeyCSKHQAPKHIMDPT-LADRWXRNSA-N
MW405.51 g/mol
LogP3.49
Rot. Bonds4

About 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine

3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine (PubChem CID 70309662) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine
PubChem CID70309662
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine
SMILESCn1c(C2C=NC=CC2)nnc1N1CCCC[C@@H]1c1cc(C2C=C(N)C=CC2)on1
InChIInChI=1S/C22H27N7O/c1-28-21(16-7-5-10-24-14-16)25-26-22(28)29-11-3-2-9-19(29)18-13-20(30-27-18)15-6-4-8-17(23)12-15/h4-5,8,10,12-16,19H,2-3,6-7,9,11,23H2,1H3/t15?,16?,19-/m1/s1
InChIKeyCSKHQAPKHIMDPT-LADRWXRNSA-N
XLogP3.49
TPSA98.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine?
The IUPAC name of 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine (CID 70309662) is 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine is Cn1c(C2C=NC=CC2)nnc1N1CCCC[C@@H]1c1cc(C2C=C(N)C=CC2)on1.
What is the InChIKey of 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine?
The InChIKey is CSKHQAPKHIMDPT-LADRWXRNSA-N. The full InChI is InChI=1S/C22H27N7O/c1-28-21(16-7-5-10-24-14-16)25-26-22(28)29-11-3-2-9-19(29)18-13-20(30-27-18)15-6-4-8-17(23)12-15/h4-5,8,10,12-16,19H,2-3,6-7,9,11,23H2,1H3/t15?,16?,19-/m1/s1.
What are the key properties of 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine?
3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine has a molecular weight of 405.51 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2R)-1-[5-(3,4-dihydropyridin-3-yl)-4-methyl-1,2,4-triazol-3-yl]piperidin-2-yl]-1,2-oxazol-5-yl]cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 70309662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).