N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C21H28N4O3 — CID 98136166

IUPACN-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)NCC1CCC([C@H](NC(=O)c2c(C)noc2C)c2ccccn2)CC1
InChIInChI=1S/C21H28N4O3/c1-13-19(14(2)28-25-13)21(27)24-20(18-6-4-5-11-22-18)17-9-7-16(8-10-17)12-23-15(3)26/h4-6,11,16-17,20H,7-10,12H2,1-3H3,(H,23,26)(H,24,27)/t16?,17?,20-/m0/s1
InChIKeyIBBAOHONAWTGND-UHYCVJNDSA-N
MW384.48 g/mol
LogP3.10
Rot. Bonds6

About N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 98136166) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID98136166
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC NameN-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCC(=O)NCC1CCC([C@H](NC(=O)c2c(C)noc2C)c2ccccn2)CC1
InChIInChI=1S/C21H28N4O3/c1-13-19(14(2)28-25-13)21(27)24-20(18-6-4-5-11-22-18)17-9-7-16(8-10-17)12-23-15(3)26/h4-6,11,16-17,20H,7-10,12H2,1-3H3,(H,23,26)(H,24,27)/t16?,17?,20-/m0/s1
InChIKeyIBBAOHONAWTGND-UHYCVJNDSA-N
XLogP3.10
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

N-[[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]cyclobutanecarboxamide
CID 110241999
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-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2,2-dimethylpropanamide
CID 98135966
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-aminopyridine-3-carboxamide
CID 98136032
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-methoxybenzamide
CID 98135958
N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-2-(3-fluorophenyl)acetamide
CID 98136163
N-[[4-[acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-5-aminopyridine-3-carboxamide
CID 110241934
N-[[4-[(S)-acetamido(pyridin-2-yl)methyl]cyclohexyl]methyl]-2-(4-methyltriazol-1-yl)acetamide
CID 98136040
N-[cyclopropyl(phenyl)methyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
CID 42929290
2-cyclopropyloxy-N-[cyclopropyl(pyridin-2-yl)methyl]benzamide
CID 138051363

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 98136166) is N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is CC(=O)NCC1CCC([C@H](NC(=O)c2c(C)noc2C)c2ccccn2)CC1.
What is the InChIKey of N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is IBBAOHONAWTGND-UHYCVJNDSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-13-19(14(2)28-25-13)21(27)24-20(18-6-4-5-11-22-18)17-9-7-16(8-10-17)12-23-15(3)26/h4-6,11,16-17,20H,7-10,12H2,1-3H3,(H,23,26)(H,24,27)/t16?,17?,20-/m0/s1.
What are the key properties of N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 384.48 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[4-(acetamidomethyl)cyclohexyl]-pyridin-2-ylmethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 98136166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).