N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide

C21H22N4O3 — CID 59175200

IUPACN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1cnc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O3/c26-20(14-11-18-21(22-12-14)28-9-8-27-18)23-15-5-3-4-13(10-15)19-24-16-6-1-2-7-17(16)25-19/h1-2,6-7,11-13,15H,3-5,8-10H2,(H,23,26)(H,24,25)/t13-,15+/m0/s1
InChIKeyXNYVVOUGMVRGJI-DZGCQCFKSA-N
MW378.43 g/mol
LogP3.19
Rot. Bonds3

About N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide

N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide (PubChem CID 59175200) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
PubChem CID59175200
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1cnc2c(c1)OCCO2
InChIInChI=1S/C21H22N4O3/c26-20(14-11-18-21(22-12-14)28-9-8-27-18)23-15-5-3-4-13(10-15)19-24-16-6-1-2-7-17(16)25-19/h1-2,6-7,11-13,15H,3-5,8-10H2,(H,23,26)(H,24,25)/t13-,15+/m0/s1
InChIKeyXNYVVOUGMVRGJI-DZGCQCFKSA-N
XLogP3.19
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-6-chloropyridine-3-carboxamide
CID 86638539
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carbothioamide;hydrochloride
CID 87495629
N-[(1S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3,5-dimethoxybenzamide
CID 143700080
N-[3-(6-formyl-1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 87692653
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 59174995
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxamide
CID 71095713
N-[(3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2-oxo-1,3-dihydroindole-5-carboxamide
CID 143699929
N-[(1R)-3-(1H-benzimidazol-2-yl)cyclohexyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide;2,3-dihydroxybutanedioic acid
CID 157284577
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4,5,6,7-tetrahydro-2,1-benzoxazole-3-carboxamide
CID 138036144
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-(ethylamino)-3-(methylamino)benzamide;ethane
CID 143700070
N-[3-(1H-benzimidazol-2-yl)cyclohexyl]-4-methylsulfinylbenzamide;2,2,2-trifluoroacetic acid
CID 68573846
N-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide;hydrochloride
CID 67266369

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide?
The IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide (CID 59175200) is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide is O=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1cnc2c(c1)OCCO2.
What is the InChIKey of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide?
The InChIKey is XNYVVOUGMVRGJI-DZGCQCFKSA-N. The full InChI is InChI=1S/C21H22N4O3/c26-20(14-11-18-21(22-12-14)28-9-8-27-18)23-15-5-3-4-13(10-15)19-24-16-6-1-2-7-17(16)25-19/h1-2,6-7,11-13,15H,3-5,8-10H2,(H,23,26)(H,24,25)/t13-,15+/m0/s1.
What are the key properties of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide?
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide has a molecular weight of 378.43 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxamide is sourced from PubChem (CID 59175200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).