N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide

C24H27ClN4O5 — CID 67049432

IUPACN-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide
SMILESCOC[C@H](NC(=O)c1ccc(C2(O)CCN(O)CCC2=O)c(C)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H27ClN4O5/c1-14-11-15(3-5-17(14)24(32)8-10-29(33)9-7-21(24)30)23(31)28-20(13-34-2)22-26-18-6-4-16(25)12-19(18)27-22/h3-6,11-12,20,32-33H,7-10,13H2,1-2H3,(H,26,27)(H,28,31)/t20-,24?/m0/s1
InChIKeyKXSVNOSWPRYYOK-QHELBMECSA-N
MW486.96 g/mol
LogP2.88
Rot. Bonds6

About N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide

N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide (PubChem CID 67049432) has the molecular formula C24H27ClN4O5 and a molecular weight of 486.96 g/mol. Its IUPAC name is N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide
PubChem CID67049432
Molecular FormulaC24H27ClN4O5
Molecular Weight486.96 g/mol
Exact Mass486.17
IUPAC NameN-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide
SMILESCOC[C@H](NC(=O)c1ccc(C2(O)CCN(O)CCC2=O)c(C)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C24H27ClN4O5/c1-14-11-15(3-5-17(14)24(32)8-10-29(33)9-7-21(24)30)23(31)28-20(13-34-2)22-26-18-6-4-16(25)12-19(18)27-22/h3-6,11-12,20,32-33H,7-10,13H2,1-2H3,(H,26,27)(H,28,31)/t20-,24?/m0/s1
InChIKeyKXSVNOSWPRYYOK-QHELBMECSA-N
XLogP2.88
TPSA127.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-4-(2-oxopiperidin-1-yl)benzamide
CID 72787215
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 70280194
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(2-oxoazepan-1-yl)benzamide
CID 11363513
(3S)-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-2,3-dimethyl-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 70282061
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)benzamide
CID 59711665
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 11375402
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(fluoromethoxy)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 69312655
2-[(2R)-2-(6-chloro-1H-benzimidazol-2-yl)-2-[[3-methyl-4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]acetic acid
CID 59655106
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide
CID 72758702
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-(2H-tetrazol-5-yloxy)ethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 58207372
N-[(1R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 59711666
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-2-carboxamide
CID 70285125

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide?
The IUPAC name of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide (CID 67049432) is N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide?
The canonical SMILES for N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide is COC[C@H](NC(=O)c1ccc(C2(O)CCN(O)CCC2=O)c(C)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide?
The InChIKey is KXSVNOSWPRYYOK-QHELBMECSA-N. The full InChI is InChI=1S/C24H27ClN4O5/c1-14-11-15(3-5-17(14)24(32)8-10-29(33)9-7-21(24)30)23(31)28-20(13-34-2)22-26-18-6-4-16(25)12-19(18)27-22/h3-6,11-12,20,32-33H,7-10,13H2,1-2H3,(H,26,27)(H,28,31)/t20-,24?/m0/s1.
What are the key properties of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide?
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide has a molecular weight of 486.96 g/mol, XLogP of 2.88, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(1,4-dihydroxy-5-oxoazepan-4-yl)-3-methylbenzamide is sourced from PubChem (CID 67049432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).