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

C21H23Cl2N5O — CID 11154693

IUPAC3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCNCC2)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H23Cl2N5O/c1-13(20-26-17-5-4-15(22)12-18(17)27-20)25-21(29)14-3-6-19(16(23)11-14)28-9-2-7-24-8-10-28/h3-6,11-13,24H,2,7-10H2,1H3,(H,25,29)(H,26,27)/t13-/m0/s1
InChIKeyPBLGCLTXAYDOIO-ZDUSSCGKSA-N
MW432.36 g/mol
LogP4.16
Rot. Bonds4

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

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide (PubChem CID 11154693) has the molecular formula C21H23Cl2N5O and a molecular weight of 432.36 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide
PubChem CID11154693
Molecular FormulaC21H23Cl2N5O
Molecular Weight432.36 g/mol
Exact Mass431.13
IUPAC Name3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide
SMILESC[C@H](NC(=O)c1ccc(N2CCCNCC2)c(Cl)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H23Cl2N5O/c1-13(20-26-17-5-4-15(22)12-18(17)27-20)25-21(29)14-3-6-19(16(23)11-14)28-9-2-7-24-8-10-28/h3-6,11-13,24H,2,7-10H2,1H3,(H,25,29)(H,26,27)/t13-/m0/s1
InChIKeyPBLGCLTXAYDOIO-ZDUSSCGKSA-N
XLogP4.16
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(oxazinan-2-yl)benzamide
CID 59711671
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-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
CID 69309783
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-[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
tert-butyl N-[[1-[2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoyl]pyrrolidin-2-yl]methyl]carbamate
CID 59655103
N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(2-methyl-5,6-dihydro-4H-cyclopenta[d]imidazol-3-yl)-3-(trifluoromethyl)benzamide
CID 59655261

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide?
The IUPAC name of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide (CID 11154693) is 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide.
What is the SMILES notation for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide?
The canonical SMILES for 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide is C[C@H](NC(=O)c1ccc(N2CCCNCC2)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-(1,4-diazepan-1-yl)benzamide?
The InChIKey is PBLGCLTXAYDOIO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23Cl2N5O/c1-13(20-26-17-5-4-15(22)12-18(17)27-20)25-21(29)14-3-6-19(16(23)11-14)28-9-2-7-24-8-10-28/h3-6,11-13,24H,2,7-10H2,1H3,(H,25,29)(H,26,27)/t13-/m0/s1.
What are the key properties of 3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide?
3-chloro-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-4-(1,4-diazepan-1-yl)benzamide has a molecular weight of 432.36 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 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-(1,4-diazepan-1-yl)benzamide is sourced from PubChem (CID 11154693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).