N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide

C23H29N3O3S — CID 42908100

IUPACN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
SMILESCCOc1ccccc1OCCCC(=O)NC(CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H29N3O3S/c1-3-28-20-11-6-7-12-21(20)29-15-8-13-22(27)24-19(14-16-30-2)23-25-17-9-4-5-10-18(17)26-23/h4-7,9-12,19H,3,8,13-16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyOYQPEMWWDUWUEP-UHFFFAOYSA-N
MW427.57 g/mol
LogP4.73
Rot. Bonds12

About N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide (PubChem CID 42908100) has the molecular formula C23H29N3O3S and a molecular weight of 427.57 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
PubChem CID42908100
Molecular FormulaC23H29N3O3S
Molecular Weight427.57 g/mol
Exact Mass427.19
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
SMILESCCOc1ccccc1OCCCC(=O)NC(CCSC)c1nc2ccccc2[nH]1
InChIInChI=1S/C23H29N3O3S/c1-3-28-20-11-6-7-12-21(20)29-15-8-13-22(27)24-19(14-16-30-2)23-25-17-9-4-5-10-18(17)26-23/h4-7,9-12,19H,3,8,13-16H2,1-2H3,(H,24,27)(H,25,26)
InChIKeyOYQPEMWWDUWUEP-UHFFFAOYSA-N
XLogP4.73
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-ethoxyphenoxy)acetamide
CID 2673869
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[2-[[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]amino]-2-oxoethyl]-3,4-diethoxybenzamide
CID 45354461
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2,5-dimethylpyrrol-1-yl)butanamide
CID 110204544
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-methoxyphenyl)acetamide
CID 3389323
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-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(2-phenylphenoxy)acetamide
CID 26919537
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide
CID 8001336
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(4-bromophenoxy)acetamide
CID 2480534

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide (CID 42908100) is N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide is CCOc1ccccc1OCCCC(=O)NC(CCSC)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide?
The InChIKey is OYQPEMWWDUWUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3S/c1-3-28-20-11-6-7-12-21(20)29-15-8-13-22(27)24-19(14-16-30-2)23-25-17-9-4-5-10-18(17)26-23/h4-7,9-12,19H,3,8,13-16H2,1-2H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide?
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide has a molecular weight of 427.57 g/mol, XLogP of 4.73, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide is sourced from PubChem (CID 42908100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).