5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine

C35H57N3O3S — CID 145040263

IUPAC5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine
SMILESC#CCCCC.CCCCC(C)CO.CSC(Cc1ccccc1)C1CCN(C)CC1.NC(=O)c1cc(C2CC2)on1
InChIInChI=1S/C15H23NS.C7H8N2O2.C7H16O.C6H10/c1-16-10-8-14(9-11-16)15(17-2)12-13-6-4-3-5-7-13;8-7(10)5-3-6(11-9-5)4-1-2-4;1-3-4-5-7(2)6-8;1-3-5-6-4-2/h3-7,14-15H,8-12H2,1-2H3;3-4H,1-2H2,(H2,8,10);7-8H,3-6H2,1-2H3;1H,4-6H2,2H3
InChIKeyFEMQISJQDRPGMX-UHFFFAOYSA-N
MW599.93 g/mol
LogP7.57
Rot. Bonds12

About 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine

5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine (PubChem CID 145040263) has the molecular formula C35H57N3O3S and a molecular weight of 599.93 g/mol. Its IUPAC name is 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine.

Molecular Properties

Compound Name5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine
PubChem CID145040263
Molecular FormulaC35H57N3O3S
Molecular Weight599.93 g/mol
Exact Mass599.41
IUPAC Name5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine
SMILESC#CCCCC.CCCCC(C)CO.CSC(Cc1ccccc1)C1CCN(C)CC1.NC(=O)c1cc(C2CC2)on1
InChIInChI=1S/C15H23NS.C7H8N2O2.C7H16O.C6H10/c1-16-10-8-14(9-11-16)15(17-2)12-13-6-4-3-5-7-13;8-7(10)5-3-6(11-9-5)4-1-2-4;1-3-4-5-7(2)6-8;1-3-5-6-4-2/h3-7,14-15H,8-12H2,1-2H3;3-4H,1-2H2,(H2,8,10);7-8H,3-6H2,1-2H3;1H,4-6H2,2H3
InChIKeyFEMQISJQDRPGMX-UHFFFAOYSA-N
XLogP7.57
TPSA92.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.93
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine?
The IUPAC name of 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine (CID 145040263) is 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine.
What is the SMILES notation for 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine?
The canonical SMILES for 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine is C#CCCCC.CCCCC(C)CO.CSC(Cc1ccccc1)C1CCN(C)CC1.NC(=O)c1cc(C2CC2)on1.
What is the InChIKey of 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine?
The InChIKey is FEMQISJQDRPGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS.C7H8N2O2.C7H16O.C6H10/c1-16-10-8-14(9-11-16)15(17-2)12-13-6-4-3-5-7-13;8-7(10)5-3-6(11-9-5)4-1-2-4;1-3-4-5-7(2)6-8;1-3-5-6-4-2/h3-7,14-15H,8-12H2,1-2H3;3-4H,1-2H2,(H2,8,10);7-8H,3-6H2,1-2H3;1H,4-6H2,2H3.
What are the key properties of 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine?
5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine has a molecular weight of 599.93 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-1,2-oxazole-3-carboxamide;hex-1-yne;2-methylhexan-1-ol;1-methyl-4-(1-methylsulfanyl-2-phenylethyl)piperidine is sourced from PubChem (CID 145040263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).