N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide

C21H23ClN4O2S — CID 5160385

IUPACN-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide
SMILESCSCCC(NC(=O)CCNC(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23ClN4O2S/c1-29-13-11-18(20-25-16-8-4-5-9-17(16)26-20)24-19(27)10-12-23-21(28)14-6-2-3-7-15(14)22/h2-9,18H,10-13H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyWRXQWTUTPGYSHI-UHFFFAOYSA-N
MW430.96 g/mol
LogP3.95
Rot. Bonds9

About N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide

N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide (PubChem CID 5160385) has the molecular formula C21H23ClN4O2S and a molecular weight of 430.96 g/mol. Its IUPAC name is N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide
PubChem CID5160385
Molecular FormulaC21H23ClN4O2S
Molecular Weight430.96 g/mol
Exact Mass430.12
IUPAC NameN-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide
SMILESCSCCC(NC(=O)CCNC(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C21H23ClN4O2S/c1-29-13-11-18(20-25-16-8-4-5-9-17(16)26-20)24-19(27)10-12-23-21(28)14-6-2-3-7-15(14)22/h2-9,18H,10-13H2,1H3,(H,23,28)(H,24,27)(H,25,26)
InChIKeyWRXQWTUTPGYSHI-UHFFFAOYSA-N
XLogP3.95
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.96
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-chloro-6-fluorophenyl)acetamide
CID 2089727
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
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-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide
CID 110204544
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(3,4-dimethylphenyl)acetamide
CID 4807149
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
CID 42908100
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 N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide?
The IUPAC name of N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide (CID 5160385) is N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide.
What is the SMILES notation for N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide?
The canonical SMILES for N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide is CSCCC(NC(=O)CCNC(=O)c1ccccc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide?
The InChIKey is WRXQWTUTPGYSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2S/c1-29-13-11-18(20-25-16-8-4-5-9-17(16)26-20)24-19(27)10-12-23-21(28)14-6-2-3-7-15(14)22/h2-9,18H,10-13H2,1H3,(H,23,28)(H,24,27)(H,25,26).
What are the key properties of N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide?
N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide has a molecular weight of 430.96 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-3-oxopropyl]-2-chlorobenzamide is sourced from PubChem (CID 5160385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).