3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide

C20H20Cl2N4O2 — CID 59711671

IUPAC3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCCO2)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H20Cl2N4O2/c1-12(19-24-16-6-5-14(21)11-17(16)25-19)23-20(27)13-4-7-18(15(22)10-13)26-8-2-3-9-28-26/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,27)(H,24,25)/t12-/m0/s1
InChIKeyVZEFKMKJCYLAOL-LBPRGKRZSA-N
MW419.31 g/mol
LogP4.89
Rot. Bonds4

About 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide (PubChem CID 59711671) has the molecular formula C20H20Cl2N4O2 and a molecular weight of 419.31 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide
PubChem CID59711671
Molecular FormulaC20H20Cl2N4O2
Molecular Weight419.31 g/mol
Exact Mass418.10
IUPAC Name3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCCO2)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C20H20Cl2N4O2/c1-12(19-24-16-6-5-14(21)11-17(16)25-19)23-20(27)13-4-7-18(15(22)10-13)26-8-2-3-9-28-26/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,27)(H,24,25)/t12-/m0/s1
InChIKeyVZEFKMKJCYLAOL-LBPRGKRZSA-N
XLogP4.89
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide
CID 11154693
2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
CID 69309783
4-(1,2,3,4a,5,6,7,7a-octahydrocyclopenta[b]pyrazin-4-yl)-3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]benzamide
CID 59655079
2-chloro-4-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-N-ethylbenzene-1,4-dicarboxamide
CID 71096341
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]benzamide
CID 59655302
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-(hydroperoxymethyl)pyrrolidine-1-carbonyl]benzamide
CID 89270175
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[(dimethylamino)methyl]pyrrolidine-1-carbonyl]benzamide
CID 59655135
4-benzoyl-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzamide
CID 59655320
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 11375402
3-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(3,6-dimethylheptanoyl)benzamide
CID 67555896
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-[2-[3-(methylamino)-3-oxopropyl]pyrrolidine-1-carbonyl]benzamide
CID 59655213
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(2-oxoazepan-1-yl)benzamide
CID 11363513

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide (CID 59711671) is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide is C[C@H](NC(=O)c1ccc(N2CCCCO2)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide?
The InChIKey is VZEFKMKJCYLAOL-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H20Cl2N4O2/c1-12(19-24-16-6-5-14(21)11-17(16)25-19)23-20(27)13-4-7-18(15(22)10-13)26-8-2-3-9-28-26/h4-7,10-12H,2-3,8-9H2,1H3,(H,23,27)(H,24,25)/t12-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide?
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide has a molecular weight of 419.31 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide is sourced from PubChem (CID 59711671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).