N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C31H31N5O2 — CID 68875724

IUPACN-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1ccccc1C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2C#N)CC1
InChIInChI=1S/C31H31N5O2/c1-21-9-7-8-12-27(21)30(24-10-5-4-6-11-24)36-17-15-35(16-18-36)28-14-13-26(19-25(28)20-32)33-31(37)29-22(2)34-38-23(29)3/h4-14,19,30H,15-18H2,1-3H3,(H,33,37)
InChIKeyWEOBPFUKHDZJRL-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.64
Rot. Bonds6

About N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 68875724) has the molecular formula C31H31N5O2 and a molecular weight of 505.62 g/mol. Its IUPAC name is N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID68875724
Molecular FormulaC31H31N5O2
Molecular Weight505.62 g/mol
Exact Mass505.25
IUPAC NameN-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1ccccc1C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2C#N)CC1
InChIInChI=1S/C31H31N5O2/c1-21-9-7-8-12-27(21)30(24-10-5-4-6-11-24)36-17-15-35(16-18-36)28-14-13-26(19-25(28)20-32)33-31(37)29-22(2)34-38-23(29)3/h4-14,19,30H,15-18H2,1-3H3,(H,33,37)
InChIKeyWEOBPFUKHDZJRL-UHFFFAOYSA-N
XLogP5.64
TPSA85.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 68875724) is N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1ccccc1C(c1ccccc1)N1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2C#N)CC1.
What is the InChIKey of N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is WEOBPFUKHDZJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N5O2/c1-21-9-7-8-12-27(21)30(24-10-5-4-6-11-24)36-17-15-35(16-18-36)28-14-13-26(19-25(28)20-32)33-31(37)29-22(2)34-38-23(29)3/h4-14,19,30H,15-18H2,1-3H3,(H,33,37).
What are the key properties of N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 505.62 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-[4-[(2-methylphenyl)-phenylmethyl]piperazin-1-yl]phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 68875724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).