tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate

C21H25N3O4S — CID 91553576

IUPACtert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCCCNC(=O)c2ccco2)nc2ccccc21
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)28-18(25)14-24-16-9-5-4-8-15(16)23-20(24)29-13-7-11-22-19(26)17-10-6-12-27-17/h4-6,8-10,12H,7,11,13-14H2,1-3H3,(H,22,26)
InChIKeyPQIMADGHNBOGIQ-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.88
Rot. Bonds8

About tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate

tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate (PubChem CID 91553576) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate
PubChem CID91553576
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Nametert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCCCNC(=O)c2ccco2)nc2ccccc21
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)28-18(25)14-24-16-9-5-4-8-15(16)23-20(24)29-13-7-11-22-19(26)17-10-6-12-27-17/h4-6,8-10,12H,7,11,13-14H2,1-3H3,(H,22,26)
InChIKeyPQIMADGHNBOGIQ-UHFFFAOYSA-N
XLogP3.88
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
CID 91275966
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 86620029
methyl 2-[2-[3-(furan-2-carbonylamino)propyl]benzimidazol-1-yl]acetate
CID 16982030
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 91415654
2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319278
tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 140526431
tert-butyl 2-(furan-2-carbonylamino)acetate
CID 78966369
2-[2-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315494
tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 160996724
N-[3-(1-nonylbenzimidazol-2-yl)propyl]furan-2-carboxamide
CID 16981934
N-[2-[2-(trifluoromethyl)benzimidazol-1-yl]ethyl]furan-2-carboxamide
CID 53063111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate (CID 91553576) is tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(SCCCNC(=O)c2ccco2)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate?
The InChIKey is PQIMADGHNBOGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-21(2,3)28-18(25)14-24-16-9-5-4-8-15(16)23-20(24)29-13-7-11-22-19(26)17-10-6-12-27-17/h4-6,8-10,12H,7,11,13-14H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate?
tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate has a molecular weight of 415.52 g/mol, XLogP of 3.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 91553576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).