methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate

C15H21N3O2S — CID 63033775

IUPACmethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nc2ccccc2[nH]1)C(=O)OC
InChIInChI=1S/C15H21N3O2S/c1-3-9-16-13(14(19)20-2)8-10-21-15-17-11-6-4-5-7-12(11)18-15/h4-7,13,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyCPHLTWFIJQGLDL-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.59
Rot. Bonds8

About methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate

methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate (PubChem CID 63033775) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
PubChem CID63033775
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
SMILESCCCNC(CCSc1nc2ccccc2[nH]1)C(=O)OC
InChIInChI=1S/C15H21N3O2S/c1-3-9-16-13(14(19)20-2)8-10-21-15-17-11-6-4-5-7-12(11)18-15/h4-7,13,16H,3,8-10H2,1-2H3,(H,17,18)
InChIKeyCPHLTWFIJQGLDL-UHFFFAOYSA-N
XLogP2.59
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
CID 63034322
4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butan-1-ol
CID 64807835
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
CID 64621689
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]heptan-2-amine
CID 62585057
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
4-(1H-benzimidazol-2-ylsulfanyl)-2-(ethylamino)butanenitrile
CID 63053189
methyl 4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)butanoate
CID 63035292
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]butan-1-amine
CID 62582637
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propylamino)propan-2-ol
CID 43166361

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate?
The IUPAC name of methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate (CID 63033775) is methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate is CCCNC(CCSc1nc2ccccc2[nH]1)C(=O)OC.
What is the InChIKey of methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate?
The InChIKey is CPHLTWFIJQGLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-9-16-13(14(19)20-2)8-10-21-15-17-11-6-4-5-7-12(11)18-15/h4-7,13,16H,3,8-10H2,1-2H3,(H,17,18).
What are the key properties of methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate?
methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate has a molecular weight of 307.42 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate is sourced from PubChem (CID 63033775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).