N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide

C22H21N3O3 — CID 44578461

IUPACN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccno2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C22H21N3O3/c1-14-2-9-18(25-22(27)20-10-11-24-28-20)12-19(14)16-5-7-17(8-6-16)21(26)23-13-15-3-4-15/h2,5-12,15H,3-4,13H2,1H3,(H,23,26)(H,25,27)
InChIKeyDEGRMENUSQEWHH-UHFFFAOYSA-N
MW375.43 g/mol
LogP4.04
Rot. Bonds6

About N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide

N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide (PubChem CID 44578461) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide
PubChem CID44578461
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC NameN-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2ccno2)cc1-c1ccc(C(=O)NCC2CC2)cc1
InChIInChI=1S/C22H21N3O3/c1-14-2-9-18(25-22(27)20-10-11-24-28-20)12-19(14)16-5-7-17(8-6-16)21(26)23-13-15-3-4-15/h2,5-12,15H,3-4,13H2,1H3,(H,23,26)(H,25,27)
InChIKeyDEGRMENUSQEWHH-UHFFFAOYSA-N
XLogP4.04
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-((4-(4-methylpiperazin-1-yl)phenyl)methyl)-1,2-oxazole-5-carboxamide
CID 2738575
6-(3-ethyl-4-methyl-anilino)-3-[[1-(isoxazole-5-carbonyl)-4-piperidyl]methyl]-1H-pyrimidine-2,4-dione
CID 509272
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(4-phenylpiperidin-1-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640042
US9290457, Example 1.38
CID 124081318
N-[5-[[4-[(4-ethylpiperazino)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-2-methyl-phenyl]isoxazole-5-carboxamide
CID 16745811
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoxazole-5-carboxamide
CID 16745822
N-(5-(4-((4-ethylpiperazin-1-yl)methyl)-3-(trifluoromethyl)phenylcarbamoyl)-2-methylphenyl)isoxazole-5-carboxamide 2,2,2-trifluoroacetate
CID 46902906
5-Isoxazoyl-Cha-Ile-4-aminophenyl-(4-[aminomethyl]piperidin-1-yl)ethan-2-one
CID 49788380
5-Isoxazoyl-Cha-Ile-(4-[aminomethyl]phenyl)-(4-[aminomethyl]-piperidin-1-yl)methanone
CID 49788381
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-methylisoxazole-5-carboxamide
CID 53324153
N-[(2S)-1-[(2-carbamoylphenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156016097
N-[(2S)-1-[[2-(2-amino-2-oxoethyl)phenyl]methylamino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 156018869

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide (CID 44578461) is N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2ccno2)cc1-c1ccc(C(=O)NCC2CC2)cc1.
What is the InChIKey of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is DEGRMENUSQEWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-14-2-9-18(25-22(27)20-10-11-24-28-20)12-19(14)16-5-7-17(8-6-16)21(26)23-13-15-3-4-15/h2,5-12,15H,3-4,13H2,1H3,(H,23,26)(H,25,27).
What are the key properties of N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide?
N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclopropylmethylcarbamoyl)phenyl]-4-methylphenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 44578461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).