4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide

C15H22N2O2S — CID 168512730

IUPAC4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C15H22N2O2S/c18-20(19)11-9-16(10-12-20)13-14-3-5-15(6-4-14)17-7-1-2-8-17/h3-6H,1-2,7-13H2
InChIKeyIZWOEEDSVYLXFE-UHFFFAOYSA-N
MW294.42 g/mol
LogP1.52
Rot. Bonds3

About 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide

4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide (PubChem CID 168512730) has the molecular formula C15H22N2O2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
PubChem CID168512730
Molecular FormulaC15H22N2O2S
Molecular Weight294.42 g/mol
Exact Mass294.14
IUPAC Name4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2ccc(N3CCCC3)cc2)CC1
InChIInChI=1S/C15H22N2O2S/c18-20(19)11-9-16(10-12-20)13-14-3-5-15(6-4-14)17-7-1-2-8-17/h3-6H,1-2,7-13H2
InChIKeyIZWOEEDSVYLXFE-UHFFFAOYSA-N
XLogP1.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]-1,4-thiazinane 1,1-dioxide
CID 86300184
4-[(4-pyrazol-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 2738459
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]acetic acid
CID 105345699
4-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 77080425
2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]propanoic acid
CID 105345698
N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]thiohydroxylamine
CID 167295048
N-[2-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]ethyl]propan-2-amine
CID 105347084
1-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 87015648
3-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]prop-2-enoic acid
CID 76909190
4-[(6-iodo-3-pyridinyl)methyl]-1,4-thiazinane 1,1-dioxide
CID 134406111
4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,4-diazepane-1-carboxylic acid
CID 175592709
N-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-2-methylpropan-2-amine
CID 63060590

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide (CID 168512730) is 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(Cc2ccc(N3CCCC3)cc2)CC1.
What is the InChIKey of 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide?
The InChIKey is IZWOEEDSVYLXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S/c18-20(19)11-9-16(10-12-20)13-14-3-5-15(6-4-14)17-7-1-2-8-17/h3-6H,1-2,7-13H2.
What are the key properties of 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide?
4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide has a molecular weight of 294.42 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrrolidin-1-ylphenyl)methyl]-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 168512730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).