2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide

C19H20Cl2N4OS — CID 2531941

IUPAC2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide
SMILESCSCC[C@@H](NCC(=O)Nc1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20Cl2N4OS/c1-27-10-9-16(19-23-14-7-2-3-8-15(14)24-19)22-11-17(26)25-18-12(20)5-4-6-13(18)21/h2-8,16,22H,9-11H2,1H3,(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyCXOPCKHXCXIOAS-MRXNPFEDSA-N
MW423.37 g/mol
LogP4.89
Rot. Bonds8

About 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide

2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide (PubChem CID 2531941) has the molecular formula C19H20Cl2N4OS and a molecular weight of 423.37 g/mol. Its IUPAC name is 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide
PubChem CID2531941
Molecular FormulaC19H20Cl2N4OS
Molecular Weight423.37 g/mol
Exact Mass422.07
IUPAC Name2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide
SMILESCSCC[C@@H](NCC(=O)Nc1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H20Cl2N4OS/c1-27-10-9-16(19-23-14-7-2-3-8-15(14)24-19)22-11-17(26)25-18-12(20)5-4-6-13(18)21/h2-8,16,22H,9-11H2,1H3,(H,23,24)(H,25,26)/t16-/m1/s1
InChIKeyCXOPCKHXCXIOAS-MRXNPFEDSA-N
XLogP4.89
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.37
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 2089727
N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide
CID 5160385
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-chlorobenzamide
CID 3762861
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]cyclopentanecarboxamide
CID 2531246
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethylphenyl)acetamide
CID 4807149
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-thiophen-2-ylacetamide
CID 2084751
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-5,6-dichloropyridine-3-carboxamide
CID 2128440
(3S)-N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-phenylbutanamide
CID 2530693

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide?
The IUPAC name of 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide (CID 2531941) is 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide.
What is the SMILES notation for 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide?
The canonical SMILES for 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide is CSCC[C@@H](NCC(=O)Nc1c(Cl)cccc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide?
The InChIKey is CXOPCKHXCXIOAS-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H20Cl2N4OS/c1-27-10-9-16(19-23-14-7-2-3-8-15(14)24-19)22-11-17(26)25-18-12(20)5-4-6-13(18)21/h2-8,16,22H,9-11H2,1H3,(H,23,24)(H,25,26)/t16-/m1/s1.
What are the key properties of 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide?
2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide has a molecular weight of 423.37 g/mol, XLogP of 4.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-N-(2,6-dichlorophenyl)acetamide is sourced from PubChem (CID 2531941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).