N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide

C22H23ClN4O3S — CID 11294095

IUPACN-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
SMILESCSC[C@H](NC(=O)c1ccc(N2CCOCC2=O)c(C)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H23ClN4O3S/c1-13-9-14(3-6-19(13)27-7-8-30-11-20(27)28)22(29)26-18(12-31-2)21-24-16-5-4-15(23)10-17(16)25-21/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,24,25)(H,26,29)/t18-/m0/s1
InChIKeyPEGNPNWPRQGTFN-SFHVURJKSA-N
MW458.97 g/mol
LogP3.72
Rot. Bonds6

About N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide

N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide (PubChem CID 11294095) has the molecular formula C22H23ClN4O3S and a molecular weight of 458.97 g/mol. Its IUPAC name is N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
PubChem CID11294095
Molecular FormulaC22H23ClN4O3S
Molecular Weight458.97 g/mol
Exact Mass458.12
IUPAC NameN-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
SMILESCSC[C@H](NC(=O)c1ccc(N2CCOCC2=O)c(C)c1)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C22H23ClN4O3S/c1-13-9-14(3-6-19(13)27-7-8-30-11-20(27)28)22(29)26-18(12-31-2)21-24-16-5-4-15(23)10-17(16)25-21/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,24,25)(H,26,29)/t18-/m0/s1
InChIKeyPEGNPNWPRQGTFN-SFHVURJKSA-N
XLogP3.72
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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-[(6-chloro-1H-benzimidazol-2-yl)-(1H-pyrazol-5-yl)methyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 11178778
N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 72822095
N-[(1R)-1-(6-bromo-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide
CID 59711666
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)benzamide
CID 72758702
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-3-methyl-4-(2-oxopiperidin-1-yl)benzamide
CID 72787215
3-chloro-N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methoxyethyl]-4-(2-oxoazepan-1-yl)benzamide
CID 11363513
3-bromo-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-formylbenzamide;1-methylpyrrolidine
CID 142911538
N-[1-(6-chloro-1H-benzimidazol-2-yl)-2-piperidin-1-ylethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655172
N-[1-(6-bromo-1H-benzimidazol-2-yl)-2-hydroxyethyl]-3-methyl-4-(2-oxo-1,3-oxazepan-3-yl)benzamide
CID 72831283
[4-(6-chloro-1H-benzimidazol-2-yl)oxan-4-yl] N-[3-methyl-4-(3-oxomorpholin-4-yl)phenyl]carbamate
CID 90906149
N-[2-acetamido-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 59655272

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?
The IUPAC name of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide (CID 11294095) is N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide.
What is the SMILES notation for N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?
The canonical SMILES for N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide is CSC[C@H](NC(=O)c1ccc(N2CCOCC2=O)c(C)c1)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?
The InChIKey is PEGNPNWPRQGTFN-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23ClN4O3S/c1-13-9-14(3-6-19(13)27-7-8-30-11-20(27)28)22(29)26-18(12-31-2)21-24-16-5-4-15(23)10-17(16)25-21/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,24,25)(H,26,29)/t18-/m0/s1.
What are the key properties of N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide?
N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide has a molecular weight of 458.97 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(6-chloro-1H-benzimidazol-2-yl)-2-methylsulfanylethyl]-3-methyl-4-(3-oxomorpholin-4-yl)benzamide is sourced from PubChem (CID 11294095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).