(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide

About (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748116) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name	(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
PubChem CID	23748116
Molecular Formula	C27H35N3O6S
Molecular Weight	529.66 g/mol
Exact Mass	529.22
IUPAC Name	(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
SMILES	C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NN1CCCCC1
InChI	InChI=1S/C27H35N3O6S/c1-21-27(26(32)29-30-16-6-3-7-17-30,15-20-37(33,34)24-9-4-2-5-10-24)28-25(36-21)22-11-13-23(14-12-22)35-19-8-18-31/h2,4-5,9-14,21,31H,3,6-8,15-20H2,1H3,(H,29,32)/t21-,27-/m0/s1
InChIKey	XRKYIVUGAQRDKS-IDISGSTGSA-N
XLogP	2.73
TPSA	117.53 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.66
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide (CID 23748116) is (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide is C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(CCS(=O)(=O)c1ccccc1)C(=O)NN1CCCCC1.

What is the InChIKey of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is XRKYIVUGAQRDKS-IDISGSTGSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-21-27(26(32)29-30-16-6-3-7-17-30,15-20-37(33,34)24-9-4-2-5-10-24)28-25(36-21)22-11-13-23(14-12-22)35-19-8-18-31/h2,4-5,9-14,21,31H,3,6-8,15-20H2,1H3,(H,29,32)/t21-,27-/m0/s1.

What are the key properties of (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide?

(4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 529.66 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[2-(benzenesulfonyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).