N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide

C35H36N6O3 — CID 71234293

IUPACN-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)Nc3ccc(C(C)(C)C#N)cc3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C35H36N6O3/c1-23-6-4-5-7-30(23)40-16-18-41(19-17-40)31-15-10-25(32(42)37-27-13-11-26(12-14-27)35(2,3)22-36)20-28(31)38-33(43)29-21-44-34(39-29)24-8-9-24/h4-7,10-15,20-21,24H,8-9,16-19H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyIOHWEGSYLAKQCC-UHFFFAOYSA-N
MW588.71 g/mol
LogP6.49
Rot. Bonds8

About N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide

N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide (PubChem CID 71234293) has the molecular formula C35H36N6O3 and a molecular weight of 588.71 g/mol. Its IUPAC name is N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide
PubChem CID71234293
Molecular FormulaC35H36N6O3
Molecular Weight588.71 g/mol
Exact Mass588.28
IUPAC NameN-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)Nc3ccc(C(C)(C)C#N)cc3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C35H36N6O3/c1-23-6-4-5-7-30(23)40-16-18-41(19-17-40)31-15-10-25(32(42)37-27-13-11-26(12-14-27)35(2,3)22-36)20-28(31)38-33(43)29-21-44-34(39-29)24-8-9-24/h4-7,10-15,20-21,24H,8-9,16-19H2,1-3H3,(H,37,42)(H,38,43)
InChIKeyIOHWEGSYLAKQCC-UHFFFAOYSA-N
XLogP6.49
TPSA114.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopropyl-N-[5-[[2,2-dimethyl-3-(2-oxopyrrolidin-1-yl)propyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 71234222
2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
CID 71234139
[(1R,2S,3R)-3-[[3-[(2-cyclopropyl-1,3-oxazole-4-carbonyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]benzoyl]amino]-2-hydroxycyclohexyl] 2,2,2-trifluoroacetate
CID 71224798
2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-[3-[(1S,4R)-3-oxo-2-azabicyclo[2.2.1]heptan-2-yl]propylcarbamoyl]phenyl]-1,3-oxazole-4-carboxamide
CID 71234234
2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 71234508
2-cyclopropyl-N-[5-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 71234565
N-[4-chloro-5-[[(1S,2R,3S)-2,3-dihydroxycyclohexyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide
CID 71667658
N-[5-(butylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 130372949
2-cyclopropyl-N-[2-[8-(2-methylphenyl)-4-azabicyclo[5.1.0]octan-4-yl]-5-[2-[3-(propanoylamino)propylamino]acetyl]phenyl]-1,3-oxazole-4-carboxamide
CID 144514243
2-methyl-N-[5-[3-(3-methyl-2-oxoimidazolidin-1-yl)propylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 71234558
N-[4-(2-cyanopropan-2-yl)phenyl]-3-hydroxy-4-methylbenzamide
CID 122136192
N-[5-[[3-(2-cyanopropan-2-yl)benzoyl]amino]-2-methylphenyl]-2-(3,4-dihydroxypiperidin-1-yl)-6-methylpyrimidine-4-carboxamide
CID 69444206

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide (CID 71234293) is N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)Nc3ccc(C(C)(C)C#N)cc3)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide?
The InChIKey is IOHWEGSYLAKQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O3/c1-23-6-4-5-7-30(23)40-16-18-41(19-17-40)31-15-10-25(32(42)37-27-13-11-26(12-14-27)35(2,3)22-36)20-28(31)38-33(43)29-21-44-34(39-29)24-8-9-24/h4-7,10-15,20-21,24H,8-9,16-19H2,1-3H3,(H,37,42)(H,38,43).
What are the key properties of N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide?
N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide has a molecular weight of 588.71 g/mol, XLogP of 6.49, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[4-(2-cyanopropan-2-yl)phenyl]carbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-cyclopropyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71234293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).