4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

C18H28N2OS — CID 74242478

IUPAC4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCSc1cccc(CN2CCCOC(CN3CCCC3)C2)c1
InChIInChI=1S/C18H28N2OS/c1-22-18-7-4-6-16(12-18)13-20-10-5-11-21-17(15-20)14-19-8-2-3-9-19/h4,6-7,12,17H,2-3,5,8-11,13-15H2,1H3
InChIKeyCYPCDSRXABMMBS-UHFFFAOYSA-N
MW320.50 g/mol
LogP3.10
Rot. Bonds5

About 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (PubChem CID 74242478) has the molecular formula C18H28N2OS and a molecular weight of 320.50 g/mol. Its IUPAC name is 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
PubChem CID74242478
Molecular FormulaC18H28N2OS
Molecular Weight320.50 g/mol
Exact Mass320.19
IUPAC Name4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
SMILESCSc1cccc(CN2CCCOC(CN3CCCC3)C2)c1
InChIInChI=1S/C18H28N2OS/c1-22-18-7-4-6-16(12-18)13-20-10-5-11-21-17(15-20)14-19-8-2-3-9-19/h4,6-7,12,17H,2-3,5,8-11,13-15H2,1H3
InChIKeyCYPCDSRXABMMBS-UHFFFAOYSA-N
XLogP3.10
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74234750
4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74230280
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74232188
2-methoxy-5-[[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99951683
3-ethyl-1-[(3-methylsulfanylphenyl)methyl]azetidine
CID 164557618
3-[[3-[(3-methylsulfanylphenyl)methylamino]piperidin-1-yl]methyl]phenol
CID 131929815
(2R)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-(piperidin-1-ylmethyl)-1,4-oxazepane
CID 99926715
N,N,N'-trimethyl-N'-[(3R)-1-[(3-methylsulfanylphenyl)methyl]piperidin-3-yl]propane-1,3-diamine
CID 29257171
4-[(2,3-difluoro-6-methoxyphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 77089940
4-benzyl-2-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]-1,4-oxazepane
CID 135111107
2-amino-4-[(2-ethyl-1,4-oxazepan-4-yl)methyl]phenol
CID 114218284

Frequently Asked Questions

What is the IUPAC name of 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane (CID 74242478) is 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is CSc1cccc(CN2CCCOC(CN3CCCC3)C2)c1.
What is the InChIKey of 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
The InChIKey is CYPCDSRXABMMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2OS/c1-22-18-7-4-6-16(12-18)13-20-10-5-11-21-17(15-20)14-19-8-2-3-9-19/h4,6-7,12,17H,2-3,5,8-11,13-15H2,1H3.
What are the key properties of 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane?
4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane has a molecular weight of 320.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methylsulfanylphenyl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 74242478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).