5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

C22H30N4OS — CID 51595226

IUPAC5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCN1CCC[C@@H]1CN(Cc1ccc2c(c1)n(C)c(=O)n2C)Cc1cccs1
InChIInChI=1S/C22H30N4OS/c1-4-26-11-5-7-18(26)15-25(16-19-8-6-12-28-19)14-17-9-10-20-21(13-17)24(3)22(27)23(20)2/h6,8-10,12-13,18H,4-5,7,11,14-16H2,1-3H3/t18-/m1/s1
InChIKeyXSEVLJIDLWZVEW-GOSISDBHSA-N
MW398.58 g/mol
LogP3.42
Rot. Bonds7

About 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 51595226) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID51595226
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCCN1CCC[C@@H]1CN(Cc1ccc2c(c1)n(C)c(=O)n2C)Cc1cccs1
InChIInChI=1S/C22H30N4OS/c1-4-26-11-5-7-18(26)15-25(16-19-8-6-12-28-19)14-17-9-10-20-21(13-17)24(3)22(27)23(20)2/h6,8-10,12-13,18H,4-5,7,11,14-16H2,1-3H3/t18-/m1/s1
InChIKeyXSEVLJIDLWZVEW-GOSISDBHSA-N
XLogP3.42
TPSA33.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one (CID 51595226) is 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is CCN1CCC[C@@H]1CN(Cc1ccc2c(c1)n(C)c(=O)n2C)Cc1cccs1.
What is the InChIKey of 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is XSEVLJIDLWZVEW-GOSISDBHSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-4-26-11-5-7-18(26)15-25(16-19-8-6-12-28-19)14-17-9-10-20-21(13-17)24(3)22(27)23(20)2/h6,8-10,12-13,18H,4-5,7,11,14-16H2,1-3H3/t18-/m1/s1.
What are the key properties of 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 398.58 g/mol, XLogP of 3.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[(2R)-1-ethylpyrrolidin-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 51595226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).