N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

C22H25N5OS — CID 25350284

IUPACN-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C
InChIInChI=1S/C22H25N5OS/c1-14(2)21(22-24-15-8-4-5-9-16(15)25-22)26-20(28)12-27-18-11-7-6-10-17(18)23-19(27)13-29-3/h4-11,14,21H,12-13H2,1-3H3,(H,24,25)(H,26,28)/t21-/m1/s1
InChIKeyJSFXSRZYEDIERK-OAQYLSRUSA-N
MW407.54 g/mol
LogP4.29
Rot. Bonds7

About N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide

N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 25350284) has the molecular formula C22H25N5OS and a molecular weight of 407.54 g/mol. Its IUPAC name is N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
PubChem CID25350284
Molecular FormulaC22H25N5OS
Molecular Weight407.54 g/mol
Exact Mass407.18
IUPAC NameN-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
SMILESCSCc1nc2ccccc2n1CC(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C
InChIInChI=1S/C22H25N5OS/c1-14(2)21(22-24-15-8-4-5-9-16(15)25-22)26-20(28)12-27-18-11-7-6-10-17(18)23-19(27)13-29-3/h4-11,14,21H,12-13H2,1-3H3,(H,24,25)(H,26,28)/t21-/m1/s1
InChIKeyJSFXSRZYEDIERK-OAQYLSRUSA-N
XLogP4.29
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(3-ethyl-2-oxobenzimidazol-1-yl)acetamide
CID 18121708
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-indol-1-ylacetamide
CID 86207491
N-(3-methyl-1-phenylbutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55439114
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(2-oxo-1-pyridinyl)acetamide
CID 9120351
2-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]acetamide
CID 119854033
(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
CID 119193827
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]butanamide
CID 47100277
3-amino-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]propanamide;dihydrochloride
CID 119854046
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
CID 60609912
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 24514121
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-(4-methylphenyl)acetamide
CID 51205905

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide (CID 25350284) is N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is CSCc1nc2ccccc2n1CC(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C.
What is the InChIKey of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is JSFXSRZYEDIERK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25N5OS/c1-14(2)21(22-24-15-8-4-5-9-16(15)25-22)26-20(28)12-27-18-11-7-6-10-17(18)23-19(27)13-29-3/h4-11,14,21H,12-13H2,1-3H3,(H,24,25)(H,26,28)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide?
N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 407.54 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 25350284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).