N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide

C20H28N6O2 — CID 98136040

IUPACN-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide
SMILESCC(=O)N[C@H](c1ccccn1)C1CCC(CNC(=O)Cn2cc(C)nn2)CC1
InChIInChI=1S/C20H28N6O2/c1-14-12-26(25-24-14)13-19(28)22-11-16-6-8-17(9-7-16)20(23-15(2)27)18-5-3-4-10-21-18/h3-5,10,12,16-17,20H,6-9,11,13H2,1-2H3,(H,22,28)(H,23,27)/t16?,17?,20-/m0/s1
InChIKeyBCSYJAFVIGGMOK-UHYCVJNDSA-N
MW384.48 g/mol
LogP1.78
Rot. Bonds7

About N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide

N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide (PubChem CID 98136040) has the molecular formula C20H28N6O2 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide
PubChem CID98136040
Molecular FormulaC20H28N6O2
Molecular Weight384.48 g/mol
Exact Mass384.23
IUPAC NameN-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide
SMILESCC(=O)N[C@H](c1ccccn1)C1CCC(CNC(=O)Cn2cc(C)nn2)CC1
InChIInChI=1S/C20H28N6O2/c1-14-12-26(25-24-14)13-19(28)22-11-16-6-8-17(9-7-16)20(23-15(2)27)18-5-3-4-10-21-18/h3-5,10,12,16-17,20H,6-9,11,13H2,1-2H3,(H,22,28)(H,23,27)/t16?,17?,20-/m0/s1
InChIKeyBCSYJAFVIGGMOK-UHYCVJNDSA-N
XLogP1.78
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-[acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-phenylacetamide
CID 110241906
N-[[4-[(R)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-3-methylbutanamide
CID 98135945
N-[[4-[acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methylphenyl)acetamide
CID 110241919
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide
CID 98135966
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-methoxybenzamide
CID 98135958
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-aminopyridine-3-carboxamide
CID 98136032
N-[[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]cyclobutanecarboxamide
CID 110241999
N-[[4-[acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-5-aminopyridine-3-carboxamide
CID 110241934
N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide
CID 98136163
N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 98136166
N-[pyridin-2-yl-[1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl]methyl]acetamide
CID 110226572
N-[(S)-[1-[2-(4-methoxyphenyl)acetyl]piperidin-4-yl]-pyridin-2-ylmethyl]acetamide
CID 92550244

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide?
The IUPAC name of N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide (CID 98136040) is N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide.
What is the SMILES notation for N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide?
The canonical SMILES for N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide is CC(=O)N[C@H](c1ccccn1)C1CCC(CNC(=O)Cn2cc(C)nn2)CC1.
What is the InChIKey of N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide?
The InChIKey is BCSYJAFVIGGMOK-UHYCVJNDSA-N. The full InChI is InChI=1S/C20H28N6O2/c1-14-12-26(25-24-14)13-19(28)22-11-16-6-8-17(9-7-16)20(23-15(2)27)18-5-3-4-10-21-18/h3-5,10,12,16-17,20H,6-9,11,13H2,1-2H3,(H,22,28)(H,23,27)/t16?,17?,20-/m0/s1.
What are the key properties of N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide?
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide has a molecular weight of 384.48 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide is sourced from PubChem (CID 98136040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).