5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine

C21H22ClN5OS2 — CID 43055097

IUPAC5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SC(C)c2nc3cc(Cl)ccc3n2Cc2ccccc2)s1
InChIInChI=1S/C21H22ClN5OS2/c1-14(29-21-26-25-20(30-21)23-10-11-28-2)19-24-17-12-16(22)8-9-18(17)27(19)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,25)
InChIKeyNBJWMAYJZSRJTP-UHFFFAOYSA-N
MW460.03 g/mol
LogP5.50
Rot. Bonds9

About 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine

5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (PubChem CID 43055097) has the molecular formula C21H22ClN5OS2 and a molecular weight of 460.03 g/mol. Its IUPAC name is 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
PubChem CID43055097
Molecular FormulaC21H22ClN5OS2
Molecular Weight460.03 g/mol
Exact Mass459.10
IUPAC Name5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
SMILESCOCCNc1nnc(SC(C)c2nc3cc(Cl)ccc3n2Cc2ccccc2)s1
InChIInChI=1S/C21H22ClN5OS2/c1-14(29-21-26-25-20(30-21)23-10-11-28-2)19-24-17-12-16(22)8-9-18(17)27(19)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,25)
InChIKeyNBJWMAYJZSRJTP-UHFFFAOYSA-N
XLogP5.50
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.03
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole
CID 36573355
5-benzylsulfanyl-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 4819058
(2S)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 7969419
3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 42948969
3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 35500065
N-(3,5-dichlorophenyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 42975441
methyl (2S)-2-[5-chloro-1-(2-methoxyethyl)benzimidazol-2-yl]sulfanyl-3-phenylpropanoate
CID 96999705
N-(2-cyanoethyl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylpropanamide
CID 42975890
(2R)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-carbamoylpropanamide
CID 7024063
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[[5-(2-methoxyethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24983175
N-[(4-methoxyphenyl)methyl]-5-[(1R)-1-(1-phenyltetrazol-5-yl)ethyl]sulfanyl-1,3,4-thiadiazol-2-amine
CID 51954962
6-chloro-1-(2-methoxyethyl)-2-propan-2-ylbenzimidazole
CID 46309104

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine (CID 43055097) is 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is COCCNc1nnc(SC(C)c2nc3cc(Cl)ccc3n2Cc2ccccc2)s1.
What is the InChIKey of 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
The InChIKey is NBJWMAYJZSRJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5OS2/c1-14(29-21-26-25-20(30-21)23-10-11-28-2)19-24-17-12-16(22)8-9-18(17)27(19)13-15-6-4-3-5-7-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,23,25).
What are the key properties of 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine?
5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine has a molecular weight of 460.03 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 43055097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).