N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide

C14H18ClN3OS — CID 126798049

IUPACN-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)NC(C)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C14H18ClN3OS/c1-8(7-20-3)14(19)16-9(2)13-17-11-5-4-10(15)6-12(11)18-13/h4-6,8-9H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeySWKCPPMECYFXSE-UHFFFAOYSA-N
MW311.84 g/mol
LogP3.39
Rot. Bonds5

About N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide

N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide (PubChem CID 126798049) has the molecular formula C14H18ClN3OS and a molecular weight of 311.84 g/mol. Its IUPAC name is N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide.

Molecular Properties

Compound NameN-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide
PubChem CID126798049
Molecular FormulaC14H18ClN3OS
Molecular Weight311.84 g/mol
Exact Mass311.09
IUPAC NameN-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide
SMILESCSCC(C)C(=O)NC(C)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C14H18ClN3OS/c1-8(7-20-3)14(19)16-9(2)13-17-11-5-4-10(15)6-12(11)18-13/h4-6,8-9H,7H2,1-3H3,(H,16,19)(H,17,18)
InChIKeySWKCPPMECYFXSE-UHFFFAOYSA-N
XLogP3.39
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.84
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-(2-hydroxy-2-methylpropyl)urea
CID 97223423
2,4-dichloro-N-[(1R)-1-(6-methyl-1H-benzimidazol-2-yl)ethyl]benzamide
CID 1474183
2-chloro-4-[[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]carbamoyl]benzoic acid
CID 69309783
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 60509545
2-chloro-4-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-N-ethylbenzene-1,4-dicarboxamide
CID 71096341
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 75375789
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
4-benzoyl-N-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-methylbenzamide
CID 59655320
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(2,5-dichlorophenyl)sulfanylacetamide
CID 60620348
2-(1-bromoethyl)-6-chloro-1H-benzimidazole
CID 82020457
2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
CID 146094480
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-fluorobenzamide
CID 25345385

Frequently Asked Questions

What is the IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide?
The IUPAC name of N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide (CID 126798049) is N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide.
What is the SMILES notation for N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide?
The canonical SMILES for N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide is CSCC(C)C(=O)NC(C)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide?
The InChIKey is SWKCPPMECYFXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3OS/c1-8(7-20-3)14(19)16-9(2)13-17-11-5-4-10(15)6-12(11)18-13/h4-6,8-9H,7H2,1-3H3,(H,16,19)(H,17,18).
What are the key properties of N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide?
N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide has a molecular weight of 311.84 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methyl-3-methylsulfanylpropanamide is sourced from PubChem (CID 126798049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).