[(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

C17H21N3OS2 — CID 124628586

IUPAC[(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc2nc([C@H]3CCCN3C(=O)[C@H]3CSCCS3)[nH]c2c1
InChIInChI=1S/C17H21N3OS2/c1-11-4-5-12-13(9-11)19-16(18-12)14-3-2-6-20(14)17(21)15-10-22-7-8-23-15/h4-5,9,14-15H,2-3,6-8,10H2,1H3,(H,18,19)/t14-,15-/m1/s1
InChIKeyLDSALAYIFBCUSX-HUUCEWRRSA-N
MW347.51 g/mol
LogP3.38
Rot. Bonds2

About [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone

[(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 124628586) has the molecular formula C17H21N3OS2 and a molecular weight of 347.51 g/mol. Its IUPAC name is [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID124628586
Molecular FormulaC17H21N3OS2
Molecular Weight347.51 g/mol
Exact Mass347.11
IUPAC Name[(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccc2nc([C@H]3CCCN3C(=O)[C@H]3CSCCS3)[nH]c2c1
InChIInChI=1S/C17H21N3OS2/c1-11-4-5-12-13(9-11)19-16(18-12)14-3-2-6-20(14)17(21)15-10-22-7-8-23-15/h4-5,9,14-15H,2-3,6-8,10H2,1H3,(H,18,19)/t14-,15-/m1/s1
InChIKeyLDSALAYIFBCUSX-HUUCEWRRSA-N
XLogP3.38
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122065924
[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 70710523
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
[1-(methoxymethyl)cyclobutyl]-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 96577916
1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
CID 99996532
[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 124614174
2-cyclopropyl-5-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56885278
3-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propanoic acid
CID 95725718
5-acetyl-6-methyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 56881866
5-methyl-4-[2-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,2-dihydropyrazol-3-one
CID 91828476
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 124628586) is [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is Cc1ccc2nc([C@H]3CCCN3C(=O)[C@H]3CSCCS3)[nH]c2c1.
What is the InChIKey of [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is LDSALAYIFBCUSX-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H21N3OS2/c1-11-4-5-12-13(9-11)19-16(18-12)14-3-2-6-20(14)17(21)15-10-22-7-8-23-15/h4-5,9,14-15H,2-3,6-8,10H2,1H3,(H,18,19)/t14-,15-/m1/s1.
What are the key properties of [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 347.51 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124628586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).