N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide

C17H20N6O2 — CID 95211325

IUPACN-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide
SMILESCc1[nH]cnc1C(=O)NC[C@H]1CCN(Cc2cccc3nonc23)C1
InChIInChI=1S/C17H20N6O2/c1-11-15(20-10-19-11)17(24)18-7-12-5-6-23(8-12)9-13-3-2-4-14-16(13)22-25-21-14/h2-4,10,12H,5-9H2,1H3,(H,18,24)(H,19,20)/t12-/m1/s1
InChIKeyDIBFUYABZFSWNM-GFCCVEGCSA-N
MW340.39 g/mol
LogP1.51
Rot. Bonds5

About N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide

N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide (PubChem CID 95211325) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide
PubChem CID95211325
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC NameN-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide
SMILESCc1[nH]cnc1C(=O)NC[C@H]1CCN(Cc2cccc3nonc23)C1
InChIInChI=1S/C17H20N6O2/c1-11-15(20-10-19-11)17(24)18-7-12-5-6-23(8-12)9-13-3-2-4-14-16(13)22-25-21-14/h2-4,10,12H,5-9H2,1H3,(H,18,24)(H,19,20)/t12-/m1/s1
InChIKeyDIBFUYABZFSWNM-GFCCVEGCSA-N
XLogP1.51
TPSA99.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 164635879
N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-chlorobenzamide
CID 97285714
N-[[(3S)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 42525815
N-[[1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]prop-2-ene-1-sulfonamide
CID 56741309
5-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-1,3-oxazole-4-carboxamide
CID 118778620
4-[[(1R,5S)-3-[(5-methyl-1H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzoxadiazole
CID 133123309
benzyl 4-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10132923
N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
CID 124750984
3-[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)piperidin-3-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 25364986
4-[[3-(1H-imidazol-2-yl)piperidin-1-yl]methyl]-2,1,3-benzoxadiazole
CID 131934227
ethyl 1-(2,1,3-benzoxadiazol-4-ylmethyl)-4,5-dihydroxypiperidine-3-carboxylate
CID 155964031
4-[[(4R)-4-methylazocan-1-yl]methyl]-2,1,3-benzoxadiazole
CID 70887571

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide?
The IUPAC name of N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide (CID 95211325) is N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide.
What is the SMILES notation for N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide?
The canonical SMILES for N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide is Cc1[nH]cnc1C(=O)NC[C@H]1CCN(Cc2cccc3nonc23)C1.
What is the InChIKey of N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide?
The InChIKey is DIBFUYABZFSWNM-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-11-15(20-10-19-11)17(24)18-7-12-5-6-23(8-12)9-13-3-2-4-14-16(13)22-25-21-14/h2-4,10,12H,5-9H2,1H3,(H,18,24)(H,19,20)/t12-/m1/s1.
What are the key properties of N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide?
N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide has a molecular weight of 340.39 g/mol, XLogP of 1.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-(2,1,3-benzoxadiazol-4-ylmethyl)pyrrolidin-3-yl]methyl]-5-methyl-1H-imidazole-4-carboxamide is sourced from PubChem (CID 95211325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).