2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

C35H39FN6O3 — CID 71234508

IUPAC2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCc3ccc(F)c(CN(C)C)c3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C35H39FN6O3/c1-23-6-4-5-7-31(23)41-14-16-42(17-15-41)32-13-11-26(19-29(32)38-34(44)30-22-45-35(39-30)25-9-10-25)33(43)37-20-24-8-12-28(36)27(18-24)21-40(2)3/h4-8,11-13,18-19,22,25H,9-10,14-17,20-21H2,1-3H3,(H,37,43)(H,38,44)
InChIKeyDKMBGZYXXKIPNW-UHFFFAOYSA-N
MW610.73 g/mol
LogP5.57
Rot. Bonds10

About 2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide

2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 71234508) has the molecular formula C35H39FN6O3 and a molecular weight of 610.73 g/mol. Its IUPAC name is 2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
PubChem CID71234508
Molecular FormulaC35H39FN6O3
Molecular Weight610.73 g/mol
Exact Mass610.31
IUPAC Name2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1N1CCN(c2ccc(C(=O)NCc3ccc(F)c(CN(C)C)c3)cc2NC(=O)c2coc(C3CC3)n2)CC1
InChIInChI=1S/C35H39FN6O3/c1-23-6-4-5-7-31(23)41-14-16-42(17-15-41)32-13-11-26(19-29(32)38-34(44)30-22-45-35(39-30)25-9-10-25)33(43)37-20-24-8-12-28(36)27(18-24)21-40(2)3/h4-8,11-13,18-19,22,25H,9-10,14-17,20-21H2,1-3H3,(H,37,43)(H,38,44)
InChIKeyDKMBGZYXXKIPNW-UHFFFAOYSA-N
XLogP5.57
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-cyclopropyl-N-[2-[4-(2-methylphenyl)piperazin-1-yl]-5-(3-pyrazol-1-ylpropylcarbamoyl)phenyl]-1,3-oxazole-4-carboxamide
CID 71234139
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-[(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-[[[(1R,3R)-3-hydroxycyclohexyl]amino]methyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide
CID 71234565
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
[(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
N-[5-(butylcarbamoyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-2-methyl-1,3-oxazole-4-carboxamide
CID 130372949
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-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-[(3-methoxyphenyl)methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]furan-2-carboxamide
CID 71233971
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
N-[5-(2-cyclopropylacetyl)-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-5-methylfuran-2-carboxamide
CID 123453577

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 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) is 2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1N1CCN(c2ccc(C(=O)NCc3ccc(F)c(CN(C)C)c3)cc2NC(=O)c2coc(C3CC3)n2)CC1.
What is the InChIKey of 2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is DKMBGZYXXKIPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39FN6O3/c1-23-6-4-5-7-31(23)41-14-16-42(17-15-41)32-13-11-26(19-29(32)38-34(44)30-22-45-35(39-30)25-9-10-25)33(43)37-20-24-8-12-28(36)27(18-24)21-40(2)3/h4-8,11-13,18-19,22,25H,9-10,14-17,20-21H2,1-3H3,(H,37,43)(H,38,44).
What are the key properties of 2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide?
2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 610.73 g/mol, XLogP of 5.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[5-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methylcarbamoyl]-2-[4-(2-methylphenyl)piperazin-1-yl]phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 71234508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).