N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

C22H28N6O4 — CID 75529590

IUPACN-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H28N6O4/c1-13-18(19(25-32-13)14-7-5-4-6-8-14)22(31)23-17-9-15(20(29)21(17)30)10-28-12-16(24-26-28)11-27(2)3/h4-8,12,15,17,20-21,29-30H,9-11H2,1-3H3,(H,23,31)/t15-,17-,20-,21+/m1/s1
InChIKeyVZBBYOGVQJJFOV-JKMAKKBCSA-N
MW440.50 g/mol
LogP0.84
Rot. Bonds7

About N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide

N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (PubChem CID 75529590) has the molecular formula C22H28N6O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
PubChem CID75529590
Molecular FormulaC22H28N6O4
Molecular Weight440.50 g/mol
Exact Mass440.22
IUPAC NameN-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@@H](O)[C@H]1O
InChIInChI=1S/C22H28N6O4/c1-13-18(19(25-32-13)14-7-5-4-6-8-14)22(31)23-17-9-15(20(29)21(17)30)10-28-12-16(24-26-28)11-27(2)3/h4-8,12,15,17,20-21,29-30H,9-11H2,1-3H3,(H,23,31)/t15-,17-,20-,21+/m1/s1
InChIKeyVZBBYOGVQJJFOV-JKMAKKBCSA-N
XLogP0.84
TPSA129.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide (CID 75529590) is N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C[C@H](Cn2cc(CN(C)C)nn2)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
The InChIKey is VZBBYOGVQJJFOV-JKMAKKBCSA-N. The full InChI is InChI=1S/C22H28N6O4/c1-13-18(19(25-32-13)14-7-5-4-6-8-14)22(31)23-17-9-15(20(29)21(17)30)10-28-12-16(24-26-28)11-27(2)3/h4-8,12,15,17,20-21,29-30H,9-11H2,1-3H3,(H,23,31)/t15-,17-,20-,21+/m1/s1.
What are the key properties of N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide?
N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide has a molecular weight of 440.50 g/mol, XLogP of 0.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S,3R,4R)-4-[[4-[(dimethylamino)methyl]triazol-1-yl]methyl]-2,3-dihydroxycyclopentyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 75529590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).