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

C27H38Cl2N4O2 — CID 71768512

IUPAC1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-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/C27H38Cl2N4O2/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/h5-6,14,18-19,21H,4,7-13,15-17H2,1-3H3,(H,30,34)/t18-,19+
InChIKeyOMRYDGAKSJRIST-KDURUIRLSA-N
MW521.53 g/mol
LogP5.65
Rot. Bonds8

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

1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 71768512) has the molecular formula C27H38Cl2N4O2 and a molecular weight of 521.53 g/mol. Its IUPAC name is 1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID71768512
Molecular FormulaC27H38Cl2N4O2
Molecular Weight521.53 g/mol
Exact Mass520.24
IUPAC Name1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-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/C27H38Cl2N4O2/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/h5-6,14,18-19,21H,4,7-13,15-17H2,1-3H3,(H,30,34)/t18-,19+
InChIKeyOMRYDGAKSJRIST-KDURUIRLSA-N
XLogP5.65
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.53
LogP ≤ 55.65
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-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide (CID 71768512) is 1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-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-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is OMRYDGAKSJRIST-KDURUIRLSA-N. The full InChI is InChI=1S/C27H38Cl2N4O2/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/h5-6,14,18-19,21H,4,7-13,15-17H2,1-3H3,(H,30,34)/t18-,19+.
What are the key properties of 1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide?
1-[[2-(3,4-dichlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 521.53 g/mol, XLogP of 5.65, 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-1,3-oxazol-4-yl]methyl]-N-[3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 71768512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).