N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide

C27H32N4O6S — CID 20766612

IUPACN'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)CC2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1-c1cnco1
InChIInChI=1S/C27H32N4O6S/c1-27(2,16-19-11-13-31(14-12-19)38(34,35)21-7-5-4-6-8-21)30-26(33)25(32)29-20-9-10-22(23(15-20)36-3)24-17-28-18-37-24/h4-10,15,17-19H,11-14,16H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyPCNNLGTUWDSETN-UHFFFAOYSA-N
MW540.64 g/mol
LogP3.67
Rot. Bonds8

About N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide

N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide (PubChem CID 20766612) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
PubChem CID20766612
Molecular FormulaC27H32N4O6S
Molecular Weight540.64 g/mol
Exact Mass540.20
IUPAC NameN'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide
SMILESCOc1cc(NC(=O)C(=O)NC(C)(C)CC2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1-c1cnco1
InChIInChI=1S/C27H32N4O6S/c1-27(2,16-19-11-13-31(14-12-19)38(34,35)21-7-5-4-6-8-21)30-26(33)25(32)29-20-9-10-22(23(15-20)36-3)24-17-28-18-37-24/h4-10,15,17-19H,11-14,16H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyPCNNLGTUWDSETN-UHFFFAOYSA-N
XLogP3.67
TPSA130.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.64
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
The IUPAC name of N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide (CID 20766612) is N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide.
What is the SMILES notation for N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
The canonical SMILES for N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide is COc1cc(NC(=O)C(=O)NC(C)(C)CC2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1-c1cnco1.
What is the InChIKey of N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
The InChIKey is PCNNLGTUWDSETN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-27(2,16-19-11-13-31(14-12-19)38(34,35)21-7-5-4-6-8-21)30-26(33)25(32)29-20-9-10-22(23(15-20)36-3)24-17-28-18-37-24/h4-10,15,17-19H,11-14,16H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide?
N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide has a molecular weight of 540.64 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[1-(benzenesulfonyl)piperidin-4-yl]-2-methylpropan-2-yl]-N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]oxamide is sourced from PubChem (CID 20766612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).