1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid

C15H19N3O2S — CID 79646456

IUPAC1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C15H19N3O2S/c1-9-3-4-11-12(7-9)18-14(17-11)21-10-5-6-15(8-10,16-2)13(19)20/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNGRNZMVKKSJKNX-UHFFFAOYSA-N
MW305.40 g/mol
LogP2.56
Rot. Bonds4

About 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid

1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid (PubChem CID 79646456) has the molecular formula C15H19N3O2S and a molecular weight of 305.40 g/mol. Its IUPAC name is 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
PubChem CID79646456
Molecular FormulaC15H19N3O2S
Molecular Weight305.40 g/mol
Exact Mass305.12
IUPAC Name1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCC(Sc2nc3ccc(C)cc3[nH]2)C1
InChIInChI=1S/C15H19N3O2S/c1-9-3-4-11-12(7-9)18-14(17-11)21-10-5-6-15(8-10,16-2)13(19)20/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNGRNZMVKKSJKNX-UHFFFAOYSA-N
XLogP2.56
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid (CID 79646456) is 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid is CNC1(C(=O)O)CCC(Sc2nc3ccc(C)cc3[nH]2)C1.
What is the InChIKey of 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid?
The InChIKey is NGRNZMVKKSJKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2S/c1-9-3-4-11-12(7-9)18-14(17-11)21-10-5-6-15(8-10,16-2)13(19)20/h3-4,7,10,16H,5-6,8H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid?
1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid has a molecular weight of 305.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79646456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).