tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate

C20H29N3O4S — CID 91275966

IUPACtert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCCNC(=O)OC(C)(C)C)nc2ccccc21
InChIInChI=1S/C20H29N3O4S/c1-19(2,3)26-16(24)13-23-15-10-8-7-9-14(15)22-17(23)28-12-11-21-18(25)27-20(4,5)6/h7-10H,11-13H2,1-6H3,(H,21,25)
InChIKeyKBVDMVLINBHAJE-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.99
Rot. Bonds6

About tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate

tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate (PubChem CID 91275966) has the molecular formula C20H29N3O4S and a molecular weight of 407.54 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
PubChem CID91275966
Molecular FormulaC20H29N3O4S
Molecular Weight407.54 g/mol
Exact Mass407.19
IUPAC Nametert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate
SMILESCC(C)(C)OC(=O)Cn1c(SCCNC(=O)OC(C)(C)C)nc2ccccc21
InChIInChI=1S/C20H29N3O4S/c1-19(2,3)26-16(24)13-23-15-10-8-7-9-14(15)22-17(23)28-12-11-21-18(25)27-20(4,5)6/h7-10H,11-13H2,1-6H3,(H,21,25)
InChIKeyKBVDMVLINBHAJE-UHFFFAOYSA-N
XLogP3.99
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.99
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-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate
CID 91553576
tert-butyl 2-[2-(2-bromoethylsulfanyl)benzimidazol-1-yl]acetate;tert-butyl 2-(2-sulfanylidene-3H-benzimidazol-1-yl)acetate
CID 160996724
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 86620029
tert-butyl 2-[2-(hydroxymethyl)benzimidazol-1-yl]acetate
CID 110885675
tert-butyl 2-[2-[3-[2,2-diphenylethyl(pentanoyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 140526431
tert-butyl 2-[2-(piperidin-3-ylmethylsulfanyl)benzimidazol-1-yl]acetate
CID 69318913
tert-butyl 2-[1-(2-methoxyethyl)benzimidazol-2-yl]sulfanylacetate
CID 84602163
tert-butyl 2-[2-[3-[butylsulfonyl(2-phenylethyl)amino]propylsulfanyl]benzimidazol-1-yl]acetate
CID 91415654
methyl 3-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]benzimidazol-2-yl]sulfanylmethyl]-4-phenylbenzoate
CID 140526455
tert-butyl 2-[2-(3,3-diphenylpropylsulfanyl)-5-nitrobenzimidazol-1-yl]acetate
CID 140526436
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate (CID 91275966) is tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate is CC(C)(C)OC(=O)Cn1c(SCCNC(=O)OC(C)(C)C)nc2ccccc21.
What is the InChIKey of tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate?
The InChIKey is KBVDMVLINBHAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O4S/c1-19(2,3)26-16(24)13-23-15-10-8-7-9-14(15)22-17(23)28-12-11-21-18(25)27-20(4,5)6/h7-10H,11-13H2,1-6H3,(H,21,25).
What are the key properties of tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate?
tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate has a molecular weight of 407.54 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfanyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 91275966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).