1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

C77H90N20O11 — CID 158403138

IUPAC1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3ncc(CN(C)C)o3)cc(-c3ccn(CC(C)C)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cncc(C(=O)NCCN4CCOCC4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncc(CN(C)C)o3)cc(-c3ccn(CC(C)C)c(=O)c3)cc2[nH]1
InChIInChI=1S/C27H29N7O4.C25H31N7O3.C25H30N6O4/c1-2-38-27(36)33-26-31-23-15-18(14-21(24(23)32-26)22-5-3-4-6-29-22)19-13-20(17-28-16-19)25(35)30-7-8-34-9-11-37-12-10-34;1-6-26-25(34)30-24-28-20-10-17(16-7-8-32(13-15(2)3)21(33)11-16)9-19(22(20)29-24)23-27-12-18(35-23)14-31(4)5;1-6-34-25(33)29-24-27-20-10-17(16-7-8-31(13-15(2)3)21(32)11-16)9-19(22(20)28-24)23-26-12-18(35-23)14-30(4)5/h3-6,13-17H,2,7-12H2,1H3,(H,30,35)(H2,31,32,33,36);7-12,15H,6,13-14H2,1-5H3,(H3,26,28,29,30,34);7-12,15H,6,13-14H2,1-5H3,(H2,27,28,29,33)
InChIKeyGYIRVOPWJPHERO-UHFFFAOYSA-N
MW1471.70 g/mol
LogP11.56
Rot. Bonds24

About 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 158403138) has the molecular formula C77H90N20O11 and a molecular weight of 1471.70 g/mol. Its IUPAC name is 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID158403138
Molecular FormulaC77H90N20O11
Molecular Weight1471.70 g/mol
Exact Mass1470.71
IUPAC Name1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3ncc(CN(C)C)o3)cc(-c3ccn(CC(C)C)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cncc(C(=O)NCCN4CCOCC4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncc(CN(C)C)o3)cc(-c3ccn(CC(C)C)c(=O)c3)cc2[nH]1
InChIInChI=1S/C27H29N7O4.C25H31N7O3.C25H30N6O4/c1-2-38-27(36)33-26-31-23-15-18(14-21(24(23)32-26)22-5-3-4-6-29-22)19-13-20(17-28-16-19)25(35)30-7-8-34-9-11-37-12-10-34;1-6-26-25(34)30-24-28-20-10-17(16-7-8-32(13-15(2)3)21(33)11-16)9-19(22(20)29-24)23-27-12-18(35-23)14-31(4)5;1-6-34-25(33)29-24-27-20-10-17(16-7-8-31(13-15(2)3)21(32)11-16)9-19(22(20)28-24)23-26-12-18(35-23)14-30(4)5/h3-6,13-17H,2,7-12H2,1H3,(H,30,35)(H2,31,32,33,36);7-12,15H,6,13-14H2,1-5H3,(H3,26,28,29,30,34);7-12,15H,6,13-14H2,1-5H3,(H2,27,28,29,33)
InChIKeyGYIRVOPWJPHERO-UHFFFAOYSA-N
XLogP11.56
TPSA373.72 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms108
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001471.70
LogP ≤ 511.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Analyze 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate with MolForge

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Related Compounds

(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[4-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 46893268
(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]-N-[3-[5-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-2-yl]phenyl]pyrrolidine-2-carboxamide
CID 58384795
methyl N-[(2S)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]furo[3,2-b]quinoxalin-7-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 127043805
(2R)-2-(dimethylamino)-1-[(2S)-2-[5-[2-[2-[(2S)-1-[(2R)-2-(dimethylamino)-2-phenyl-acetyl]pyrrolidin-2-yl]-1H-benzimidazol-5-yl]oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenyl-ethanone
CID 59237076
(2S,3R,4R,6S)-4-[[5-(1H-indol-3-yl)-1,3-oxazol-2-yl]-methylamino]-3-methoxy-2-methyl-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one
CID 171350370
1-[(2S)-2-[[2-fluoro-4-[5-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]anilino]methoxymethyl]pyrrolidin-1-yl]-2-phenylethanone
CID 144325123
1-ethyl-3-[4-(5-methyl-1,3-oxazol-2-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 11164342
1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea
CID 11165634
1-ethyl-3-[4-[5-(methoxymethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 11211520
(2S)-2-(4-methylpiperazin-1-yl)-1-[2-[4-[5-[2-[1-[(2S)-2-(4-methylpiperazin-1-yl)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-phenylethanone
CID 44814739
2-phenyl-1-[(2S)-2-[6-[2-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 44814740
methyl N-[(1R)-2-[(2S)-2-[6-[5-[3-[[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carbonyl]amino]-4-methylphenyl]-1,3-oxazol-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 46892645

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 158403138) is 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is CCNC(=O)Nc1nc2c(-c3ncc(CN(C)C)o3)cc(-c3ccn(CC(C)C)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cncc(C(=O)NCCN4CCOCC4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncc(CN(C)C)o3)cc(-c3ccn(CC(C)C)c(=O)c3)cc2[nH]1.
What is the InChIKey of 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is GYIRVOPWJPHERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4.C25H31N7O3.C25H30N6O4/c1-2-38-27(36)33-26-31-23-15-18(14-21(24(23)32-26)22-5-3-4-6-29-22)19-13-20(17-28-16-19)25(35)30-7-8-34-9-11-37-12-10-34;1-6-26-25(34)30-24-28-20-10-17(16-7-8-32(13-15(2)3)21(33)11-16)9-19(22(20)29-24)23-27-12-18(35-23)14-31(4)5;1-6-34-25(33)29-24-27-20-10-17(16-7-8-31(13-15(2)3)21(32)11-16)9-19(22(20)28-24)23-26-12-18(35-23)14-30(4)5/h3-6,13-17H,2,7-12H2,1H3,(H,30,35)(H2,31,32,33,36);7-12,15H,6,13-14H2,1-5H3,(H3,26,28,29,30,34);7-12,15H,6,13-14H2,1-5H3,(H2,27,28,29,33).
What are the key properties of 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 1471.70 g/mol, XLogP of 11.56, 24 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-[1-(2-methylpropyl)-2-oxo-4-pyridinyl]-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 158403138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).