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

C26H32N4O4S — CID 58742566

IUPACtert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
SMILESCN(C(=O)C1CCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N4O4S/c1-26(2,3)34-22(31)13-14-30-20-12-11-18(29(4)24(33)17-8-5-6-9-17)16-19(20)27-25(30)28-23(32)21-10-7-15-35-21/h7,10-12,15-17H,5-6,8-9,13-14H2,1-4H3,(H,27,28,32)
InChIKeyGXCHWEJWJQMSKL-UHFFFAOYSA-N
MW496.63 g/mol
LogP5.23
Rot. Bonds7

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

tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate (PubChem CID 58742566) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
PubChem CID58742566
Molecular FormulaC26H32N4O4S
Molecular Weight496.63 g/mol
Exact Mass496.21
IUPAC Nametert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate
SMILESCN(C(=O)C1CCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C
InChIInChI=1S/C26H32N4O4S/c1-26(2,3)34-22(31)13-14-30-20-12-11-18(29(4)24(33)17-8-5-6-9-17)16-19(20)27-25(30)28-23(32)21-10-7-15-35-21/h7,10-12,15-17H,5-6,8-9,13-14H2,1-4H3,(H,27,28,32)
InChIKeyGXCHWEJWJQMSKL-UHFFFAOYSA-N
XLogP5.23
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 55.23
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-phenylthiophene-2-carboxamide
CID 11341428
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
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
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(piperidin-1-yl)thiophene-2-carboxamide
CID 25190537
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(piperazin-1-yl)thiophene-2-carboxamide
CID 25190538
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]-5-(morpholin-4-yl)thiophene-2-carboxamide
CID 25190539
N-[(2E)-5-[benzene(methyl)amido]-1-(2-carbamoylethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-ylidene]thiophene-3-carboxamide
CID 25190511

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The IUPAC name of tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate (CID 58742566) is tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The canonical SMILES for tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate is CN(C(=O)C1CCCC1)c1ccc2c(c1)nc(NC(=O)c1cccs1)n2CCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
The InChIKey is GXCHWEJWJQMSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-26(2,3)34-22(31)13-14-30-20-12-11-18(29(4)24(33)17-8-5-6-9-17)16-19(20)27-25(30)28-23(32)21-10-7-15-35-21/h7,10-12,15-17H,5-6,8-9,13-14H2,1-4H3,(H,27,28,32).
What are the key properties of tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate?
tert-butyl 3-[5-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate has a molecular weight of 496.63 g/mol, XLogP of 5.23, 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-[cyclopentanecarbonyl(methyl)amino]-2-(thiophene-2-carbonylamino)benzimidazol-1-yl]propanoate is sourced from PubChem (CID 58742566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).