3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

C22H33ClN6O2 — CID 126667868

IUPAC3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCOC(C)(C)C1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H33ClN6O2/c1-22(2,30-3)19-13-29(18(14-31-19)12-15-4-6-16(23)7-5-15)17-8-10-28(11-9-17)21-25-20(24)26-27-21/h4-7,17-19H,8-14H2,1-3H3,(H3,24,25,26,27)/t18-,19?/m0/s1
InChIKeyITISUZUNOJIUPF-OYKVQYDMSA-N
MW449.00 g/mol
LogP2.75
Rot. Bonds6

About 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine

3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (PubChem CID 126667868) has the molecular formula C22H33ClN6O2 and a molecular weight of 449.00 g/mol. Its IUPAC name is 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
PubChem CID126667868
Molecular FormulaC22H33ClN6O2
Molecular Weight449.00 g/mol
Exact Mass448.24
IUPAC Name3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
SMILESCOC(C)(C)C1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIInChI=1S/C22H33ClN6O2/c1-22(2,30-3)19-13-29(18(14-31-19)12-15-4-6-16(23)7-5-15)17-8-10-28(11-9-17)21-25-20(24)26-27-21/h4-7,17-19H,8-14H2,1-3H3,(H3,24,25,26,27)/t18-,19?/m0/s1
InChIKeyITISUZUNOJIUPF-OYKVQYDMSA-N
XLogP2.75
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.00
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine (CID 126667868) is 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is COC(C)(C)C1CN(C2CCN(c3n[nH]c(N)n3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1.
What is the InChIKey of 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
The InChIKey is ITISUZUNOJIUPF-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H33ClN6O2/c1-22(2,30-3)19-13-29(18(14-31-19)12-15-4-6-16(23)7-5-15)17-8-10-28(11-9-17)21-25-20(24)26-27-21/h4-7,17-19H,8-14H2,1-3H3,(H3,24,25,26,27)/t18-,19?/m0/s1.
What are the key properties of 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine?
3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine has a molecular weight of 449.00 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(5S)-5-[(4-chlorophenyl)methyl]-2-(2-methoxypropan-2-yl)morpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 126667868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).