tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate

C27H28N4O4S — CID 58742647

IUPACtert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C
InChIInChI=1S/C27H28N4O4S/c1-27(2,3)35-23(32)14-15-31-21-13-12-19(30(4)25(34)18-9-6-5-7-10-18)17-20(21)28-26(31)29-24(33)22-11-8-16-36-22/h5-13,16-17H,14-15H2,1-4H3,(H,28,29,33)
InChIKeyAAYQZLZTMRZXAD-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.36
Rot. Bonds7

About tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate

tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate (PubChem CID 58742647) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
PubChem CID58742647
Molecular FormulaC27H28N4O4S
Molecular Weight504.61 g/mol
Exact Mass504.18
IUPAC Nametert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C
InChIInChI=1S/C27H28N4O4S/c1-27(2,3)35-23(32)14-15-31-21-13-12-19(30(4)25(34)18-9-6-5-7-10-18)17-20(21)28-26(31)29-24(33)22-11-8-16-36-22/h5-13,16-17H,14-15H2,1-4H3,(H,28,29,33)
InChIKeyAAYQZLZTMRZXAD-UHFFFAOYSA-N
XLogP5.36
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-2-yl)thiophene-2-carboxamide
CID 11237786
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-phenylthiophene-2-carboxamide
CID 11341428
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-4-yl)thiophene-2-carboxamide
CID 11489351
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]thiophene-2-carboxamide
CID 25190510
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-bromothiophene-2-carboxamide
CID 25190519
N-[1-(3-amino-3-oxopropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-5-cyanothiophene-2-carboxamide
CID 25190520
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-acetylthiophene-2-carboxamide
CID 25190522
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyridin-3-yl)thiophene-2-carboxamide
CID 25190527
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(1,3-thiazol-2-yl)thiophene-2-carboxamide
CID 25190532
5-(2-amino-1,3-thiazol-4-yl)-N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]thiophene-2-carboxamide
CID 25190533
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyrazin-2-yl)thiophene-2-carboxamide
CID 25190535
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(pyrrolidin-1-yl)thiophene-2-carboxamide
CID 25190536

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate (CID 58742647) is tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The InChIKey is AAYQZLZTMRZXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-27(2,3)35-23(32)14-15-31-21-13-12-19(30(4)25(34)18-9-6-5-7-10-18)17-20(21)28-26(31)29-24(33)22-11-8-16-36-22/h5-13,16-17H,14-15H2,1-4H3,(H,28,29,33).
What are the key properties of tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate has a molecular weight of 504.61 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[benzoyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 58742647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).