1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

C27H40Cl2N4O2 — CID 138961883

IUPAC1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC1OC(c2ccc(Cl)c(Cl)c2)=NC1CN1CCC(C(=O)NCCCN2C[C@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C27H40Cl2N4O2/c1-18-13-19(2)16-33(15-18)10-4-9-30-26(34)21-7-11-32(12-8-21)17-25-20(3)35-27(31-25)22-5-6-23(28)24(29)14-22/h5-6,14,18-21,25H,4,7-13,15-17H2,1-3H3,(H,30,34)/t18-,19+,20?,25?
InChIKeySCPXMEYXTXKEGO-ODYYKVCPSA-N
MW523.55 g/mol
LogP4.72
Rot. Bonds8

About 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide

1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 138961883) has the molecular formula C27H40Cl2N4O2 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID138961883
Molecular FormulaC27H40Cl2N4O2
Molecular Weight523.55 g/mol
Exact Mass522.25
IUPAC Name1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC1OC(c2ccc(Cl)c(Cl)c2)=NC1CN1CCC(C(=O)NCCCN2C[C@H](C)C[C@H](C)C2)CC1
InChIInChI=1S/C27H40Cl2N4O2/c1-18-13-19(2)16-33(15-18)10-4-9-30-26(34)21-7-11-32(12-8-21)17-25-20(3)35-27(31-25)22-5-6-23(28)24(29)14-22/h5-6,14,18-21,25H,4,7-13,15-17H2,1-3H3,(H,30,34)/t18-,19+,20?,25?
InChIKeySCPXMEYXTXKEGO-ODYYKVCPSA-N
XLogP4.72
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 138961883) is 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is CC1OC(c2ccc(Cl)c(Cl)c2)=NC1CN1CCC(C(=O)NCCCN2C[C@H](C)C[C@H](C)C2)CC1.
What is the InChIKey of 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is SCPXMEYXTXKEGO-ODYYKVCPSA-N. The full InChI is InChI=1S/C27H40Cl2N4O2/c1-18-13-19(2)16-33(15-18)10-4-9-30-26(34)21-7-11-32(12-8-21)17-25-20(3)35-27(31-25)22-5-6-23(28)24(29)14-22/h5-6,14,18-21,25H,4,7-13,15-17H2,1-3H3,(H,30,34)/t18-,19+,20?,25?.
What are the key properties of 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 523.55 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,4-dichlorophenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]methyl]-N-[3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 138961883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).