3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal

C25H31NO4S — CID 18604563

IUPAC3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal
SMILESO=CCC[C@H]1[C@H](N2CCS(=O)(=O)CC2)CC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H31NO4S/c27-16-4-7-23-24(26-14-17-31(28,29)18-15-26)12-13-25(23)30-19-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-3,5-6,8-11,16,23-25H,4,7,12-15,17-19H2/t23-,24+,25+/m0/s1
InChIKeyGOOWREUWAFHPDR-ISJGIBHGSA-N
MW441.59 g/mol
LogP3.73
Rot. Bonds8

About 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal

3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal (PubChem CID 18604563) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal.

Molecular Properties

Compound Name3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal
PubChem CID18604563
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal
SMILESO=CCC[C@H]1[C@H](N2CCS(=O)(=O)CC2)CC[C@H]1OCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H31NO4S/c27-16-4-7-23-24(26-14-17-31(28,29)18-15-26)12-13-25(23)30-19-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-3,5-6,8-11,16,23-25H,4,7,12-15,17-19H2/t23-,24+,25+/m0/s1
InChIKeyGOOWREUWAFHPDR-ISJGIBHGSA-N
XLogP3.73
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal?
The IUPAC name of 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal (CID 18604563) is 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal.
What is the SMILES notation for 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal?
The canonical SMILES for 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal is O=CCC[C@H]1[C@H](N2CCS(=O)(=O)CC2)CC[C@H]1OCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal?
The InChIKey is GOOWREUWAFHPDR-ISJGIBHGSA-N. The full InChI is InChI=1S/C25H31NO4S/c27-16-4-7-23-24(26-14-17-31(28,29)18-15-26)12-13-25(23)30-19-20-8-10-22(11-9-20)21-5-2-1-3-6-21/h1-3,5-6,8-11,16,23-25H,4,7,12-15,17-19H2/t23-,24+,25+/m0/s1.
What are the key properties of 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal?
3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal has a molecular weight of 441.59 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R,5R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-5-[(4-phenylphenyl)methoxy]cyclopentyl]propanal is sourced from PubChem (CID 18604563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).