1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid

C19H25N3O3S — CID 120538713

IUPAC1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid
SMILESCSCc1nc2ccccc2n1CC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C19H25N3O3S/c1-26-13-16-20-14-8-4-5-9-15(14)22(16)12-17(23)21-19(18(24)25)10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyUHXVBQMNISJAQP-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.19
Rot. Bonds6

About 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid

1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid (PubChem CID 120538713) has the molecular formula C19H25N3O3S and a molecular weight of 375.49 g/mol. Its IUPAC name is 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid
PubChem CID120538713
Molecular FormulaC19H25N3O3S
Molecular Weight375.49 g/mol
Exact Mass375.16
IUPAC Name1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid
SMILESCSCc1nc2ccccc2n1CC(=O)NC1(C(=O)O)CCCCCC1
InChIInChI=1S/C19H25N3O3S/c1-26-13-16-20-14-8-4-5-9-15(14)22(16)12-17(23)21-19(18(24)25)10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,21,23)(H,24,25)
InChIKeyUHXVBQMNISJAQP-UHFFFAOYSA-N
XLogP3.19
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid with MolForge

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Related Compounds

1-[[2-(2-methylbenzimidazol-1-yl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 56811562
3-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]propanoic acid
CID 119140155
N-(4-anilinophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 55457213
2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)acetamide
CID 51254966
N-[[4-(methoxymethyl)piperidin-4-yl]methyl]-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide;dihydrochloride
CID 120890378
methyl N-[4-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]phenyl]carbamate
CID 55806037
N-(2-amino-2-phenylethyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119527782
N-(3-bromophenyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 40723945
6-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]hexanoic acid
CID 119219760
N-(3-aminobutyl)-2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetamide
CID 119495678
(2S,3S)-3-methyl-2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]pentanoic acid
CID 119193827
methyl 2-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]-2-phenylacetate
CID 60609912

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid?
The IUPAC name of 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid (CID 120538713) is 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid is CSCc1nc2ccccc2n1CC(=O)NC1(C(=O)O)CCCCCC1.
What is the InChIKey of 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid?
The InChIKey is UHXVBQMNISJAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O3S/c1-26-13-16-20-14-8-4-5-9-15(14)22(16)12-17(23)21-19(18(24)25)10-6-2-3-7-11-19/h4-5,8-9H,2-3,6-7,10-13H2,1H3,(H,21,23)(H,24,25).
What are the key properties of 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid?
1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid has a molecular weight of 375.49 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[2-(methylsulfanylmethyl)benzimidazol-1-yl]acetyl]amino]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 120538713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).