N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C21H26N6O4 — CID 171158983

IUPACN-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCOCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3c(C)noc3C)C2)n(-c2cccnc2)n1
InChIInChI=1S/C21H26N6O4/c1-12-19(13(2)31-26-12)21(29)23-16-9-14(6-7-17(16)28)20-24-18(11-30-3)25-27(20)15-5-4-8-22-10-15/h4-5,8,10,14,16-17,28H,6-7,9,11H2,1-3H3,(H,23,29)/t14-,16+,17+/m0/s1
InChIKeyLOOFEEYAHCBNOA-USXIJHARSA-N
MW426.48 g/mol
LogP1.84
Rot. Bonds6

About N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 171158983) has the molecular formula C21H26N6O4 and a molecular weight of 426.48 g/mol. Its IUPAC name is N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID171158983
Molecular FormulaC21H26N6O4
Molecular Weight426.48 g/mol
Exact Mass426.20
IUPAC NameN-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCOCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3c(C)noc3C)C2)n(-c2cccnc2)n1
InChIInChI=1S/C21H26N6O4/c1-12-19(13(2)31-26-12)21(29)23-16-9-14(6-7-17(16)28)20-24-18(11-30-3)25-27(20)15-5-4-8-22-10-15/h4-5,8,10,14,16-17,28H,6-7,9,11H2,1-3H3,(H,23,29)/t14-,16+,17+/m0/s1
InChIKeyLOOFEEYAHCBNOA-USXIJHARSA-N
XLogP1.84
TPSA128.19 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide with MolForge

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Related Compounds

N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]pyrazine-2-carboxamide
CID 171158986
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 171159073
(1R,2R,4S)-2-(cyclobutylamino)-4-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexan-1-ol
CID 171159020
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propan-2-ylurea
CID 171159204
1-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3-propylurea
CID 171159203
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]methanesulfonamide
CID 171159165
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-propan-2-yl-1,2,4-triazol-3-yl]cyclohexyl]-3-methylbenzamide
CID 171158969
(1R,2R,4S)-2-[(1-methylpiperidin-4-yl)amino]-4-(5-methyl-2-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexan-1-ol
CID 171159233
N-(2-hydroxycyclohexyl)-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 62360696
N-[(1R,2R,5S)-2-hydroxy-5-(5-methyl-2-phenyl-1,2,4-triazol-3-yl)cyclohexyl]-3-methylbutanamide
CID 171159064
N-[(1R,2R,3R)-2-hydroxy-3-pyridin-3-yloxycyclopentyl]-4-(methoxymethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 110125354
N-[(1R,2R,5S)-2-hydroxy-5-(2-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)cyclohexyl]-3,3-dimethylbutanamide
CID 171159032

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 171158983) is N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is COCc1nc([C@H]2CC[C@@H](O)[C@H](NC(=O)c3c(C)noc3C)C2)n(-c2cccnc2)n1.
What is the InChIKey of N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is LOOFEEYAHCBNOA-USXIJHARSA-N. The full InChI is InChI=1S/C21H26N6O4/c1-12-19(13(2)31-26-12)21(29)23-16-9-14(6-7-17(16)28)20-24-18(11-30-3)25-27(20)15-5-4-8-22-10-15/h4-5,8,10,14,16-17,28H,6-7,9,11H2,1-3H3,(H,23,29)/t14-,16+,17+/m0/s1.
What are the key properties of N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 426.48 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,5S)-2-hydroxy-5-[5-(methoxymethyl)-2-pyridin-3-yl-1,2,4-triazol-3-yl]cyclohexyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 171158983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).