N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide

C20H27N5O3S — CID 27260273

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
SMILESCSCC[C@H](NC(=O)CCCN1C(=O)NC(C)(C)C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H27N5O3S/c1-20(2)18(27)25(19(28)24-20)11-6-9-16(26)21-15(10-12-29-3)17-22-13-7-4-5-8-14(13)23-17/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,21,26)(H,22,23)(H,24,28)/t15-/m0/s1
InChIKeyGDAYNFJSXDXZHR-HNNXBMFYSA-N
MW417.54 g/mol
LogP2.58
Rot. Bonds9

About N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide (PubChem CID 27260273) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
PubChem CID27260273
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
SMILESCSCC[C@H](NC(=O)CCCN1C(=O)NC(C)(C)C1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H27N5O3S/c1-20(2)18(27)25(19(28)24-20)11-6-9-16(26)21-15(10-12-29-3)17-22-13-7-4-5-8-14(13)23-17/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,21,26)(H,22,23)(H,24,28)/t15-/m0/s1
InChIKeyGDAYNFJSXDXZHR-HNNXBMFYSA-N
XLogP2.58
TPSA107.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 34038465
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-methylbutyl]-4-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)butanamide
CID 55430587
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]hexanamide
CID 46603847
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(methylamino)butanamide;dihydrochloride
CID 119855271
2-amino-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
CID 119855298
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methylpyrazol-3-yl)propanamide
CID 124618083
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-phenylacetamide
CID 2114874
N-[(1R)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 34038641
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(1H-indol-3-yl)butanamide
CID 8001336
3-acetamido-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]propanamide
CID 4878970
N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(2-ethoxyphenoxy)butanamide
CID 42908100

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide (CID 27260273) is N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide is CSCC[C@H](NC(=O)CCCN1C(=O)NC(C)(C)C1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide?
The InChIKey is GDAYNFJSXDXZHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-20(2)18(27)25(19(28)24-20)11-6-9-16(26)21-15(10-12-29-3)17-22-13-7-4-5-8-14(13)23-17/h4-5,7-8,15H,6,9-12H2,1-3H3,(H,21,26)(H,22,23)(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide has a molecular weight of 417.54 g/mol, XLogP of 2.58, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide is sourced from PubChem (CID 27260273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).