3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate

C67H89N15O11 — CID 158443347

IUPAC3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc3nc[nH]c3c2)CC1.CCn1cnc2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc21.CN(C)Cn1cnc2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)ccc21.O=C(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H31N5O3.C20H28N4O3.C18H24N4O3.C8H6N2O2/c1-21(2,3)29-20(28)25-10-8-16(9-11-25)23-19(27)15-6-7-18-17(12-15)22-13-26(18)14-24(4)5;1-5-23-13-21-16-7-6-14(12-17(16)23)18(25)22-15-8-10-24(11-9-15)19(26)27-20(2,3)4;1-18(2,3)25-17(24)22-8-6-13(7-9-22)21-16(23)12-4-5-14-15(10-12)20-11-19-14;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h6-7,12-13,16H,8-11,14H2,1-5H3,(H,23,27);6-7,12-13,15H,5,8-11H2,1-4H3,(H,22,25);4-5,10-11,13H,6-9H2,1-3H3,(H,19,20)(H,21,23);1-4H,(H,9,10)(H,11,12)
InChIKeyHDBWJPJEKMMJKQ-UHFFFAOYSA-N
MW1280.54 g/mol
LogP9.82
Rot. Bonds10

About 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate

3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate (PubChem CID 158443347) has the molecular formula C67H89N15O11 and a molecular weight of 1280.54 g/mol. Its IUPAC name is 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Name3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate
PubChem CID158443347
Molecular FormulaC67H89N15O11
Molecular Weight1280.54 g/mol
Exact Mass1279.69
IUPAC Name3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc3nc[nH]c3c2)CC1.CCn1cnc2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc21.CN(C)Cn1cnc2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)ccc21.O=C(O)c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H31N5O3.C20H28N4O3.C18H24N4O3.C8H6N2O2/c1-21(2,3)29-20(28)25-10-8-16(9-11-25)23-19(27)15-6-7-18-17(12-15)22-13-26(18)14-24(4)5;1-5-23-13-21-16-7-6-14(12-17(16)23)18(25)22-15-8-10-24(11-9-15)19(26)27-20(2,3)4;1-18(2,3)25-17(24)22-8-6-13(7-9-22)21-16(23)12-4-5-14-15(10-12)20-11-19-14;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h6-7,12-13,16H,8-11,14H2,1-5H3,(H,23,27);6-7,12-13,15H,5,8-11H2,1-4H3,(H,22,25);4-5,10-11,13H,6-9H2,1-3H3,(H,19,20)(H,21,23);1-4H,(H,9,10)(H,11,12)
InChIKeyHDBWJPJEKMMJKQ-UHFFFAOYSA-N
XLogP9.82
TPSA309.46 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001280.54
LogP ≤ 59.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-[[4-(1H-imidazol-2-yl)phenyl]methyl]piperidin-4-yl]-2-(4-phenylphenyl)benzimidazole-5-carboxylic acid
CID 44527656
US10894784, Example 16.05.01
CID 129245926
US10894784, Example 16.03.01
CID 129260439
1-Cyclohexyl-2-(5-methyl-3H-imidazol-4-yl)-1H-benzoimidazole-5-carboxylic acid
CID 44387140
US10894784, Example 16.02.01
CID 129261524
2-[[2-(1H-benzimidazol-2-ylamino)-3a,6a-dipyridin-2-yl-1,6-dihydroimidazo[4,5-d]imidazol-5-yl]amino]-3H-benzimidazole-5-carboxylic acid;2,2,2-trifluoroacetic acid
CID 19610984
3-[(4-fluorophenyl)methyl]-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid
CID 67276382
3-[(4-Fluorophenyl)methyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzimidazole-5-carboxylic acid
CID 67276384
[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-[2-[[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]carbamoyloxy]-1-fluoroethyl]carbamic acid
CID 69270916
bis(2-[1-(2-aminoacetyl)-2,3-dihydroindol-2-yl]-3H-benzimidazole-5-carboxylic acid);2,2,2-trifluoroacetic acid;dihydrate
CID 69838418
N-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanamide;[6-[2-(3-carbamoylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 87761956
[3-amino-1-[6-(2-benzyl-1-hydroxy-3-oxoisoindol-1-yl)-1H-benzimidazol-2-yl]-3-oxopropyl]-[6-[1-hydroxy-2-[3-methyl-5-(trifluoromethyl)phenyl]-3-oxoisoindol-1-yl]-1H-benzimidazol-2-yl]carbamic acid
CID 87775763

Frequently Asked Questions

What is the IUPAC name of 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate?
The IUPAC name of 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate (CID 158443347) is 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate?
The canonical SMILES for 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NC(=O)c2ccc3nc[nH]c3c2)CC1.CCn1cnc2ccc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)cc21.CN(C)Cn1cnc2cc(C(=O)NC3CCN(C(=O)OC(C)(C)C)CC3)ccc21.O=C(O)c1ccc2nc[nH]c2c1.
What is the InChIKey of 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate?
The InChIKey is HDBWJPJEKMMJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O3.C20H28N4O3.C18H24N4O3.C8H6N2O2/c1-21(2,3)29-20(28)25-10-8-16(9-11-25)23-19(27)15-6-7-18-17(12-15)22-13-26(18)14-24(4)5;1-5-23-13-21-16-7-6-14(12-17(16)23)18(25)22-15-8-10-24(11-9-15)19(26)27-20(2,3)4;1-18(2,3)25-17(24)22-8-6-13(7-9-22)21-16(23)12-4-5-14-15(10-12)20-11-19-14;11-8(12)5-1-2-6-7(3-5)10-4-9-6/h6-7,12-13,16H,8-11,14H2,1-5H3,(H,23,27);6-7,12-13,15H,5,8-11H2,1-4H3,(H,22,25);4-5,10-11,13H,6-9H2,1-3H3,(H,19,20)(H,21,23);1-4H,(H,9,10)(H,11,12).
What are the key properties of 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate?
3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate has a molecular weight of 1280.54 g/mol, XLogP of 9.82, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3H-benzimidazole-5-carboxylic acid;tert-butyl 4-(3H-benzimidazole-5-carbonylamino)piperidine-1-carboxylate;tert-butyl 4-[[1-[(dimethylamino)methyl]benzimidazole-5-carbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(3-ethylbenzimidazole-5-carbonyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 158443347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).