3-benzyl-5-methyl-2-phenyl-1,4-thiazepane

C19H23NS — CID 66233752

IUPAC3-benzyl-5-methyl-2-phenyl-1,4-thiazepane
SMILESCC1CCSC(c2ccccc2)C(Cc2ccccc2)N1
InChIInChI=1S/C19H23NS/c1-15-12-13-21-19(17-10-6-3-7-11-17)18(20-15)14-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3
InChIKeyGKJMIEQNHCGADF-UHFFFAOYSA-N
MW297.47 g/mol
LogP4.45
Rot. Bonds3

About 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane

3-benzyl-5-methyl-2-phenyl-1,4-thiazepane (PubChem CID 66233752) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane.

Molecular Properties

Compound Name3-benzyl-5-methyl-2-phenyl-1,4-thiazepane
PubChem CID66233752
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC Name3-benzyl-5-methyl-2-phenyl-1,4-thiazepane
SMILESCC1CCSC(c2ccccc2)C(Cc2ccccc2)N1
InChIInChI=1S/C19H23NS/c1-15-12-13-21-19(17-10-6-3-7-11-17)18(20-15)14-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3
InChIKeyGKJMIEQNHCGADF-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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(2S,4R)-5-benzyl-4-methylpyrrolidin-2-amine
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(2S,3R)-2-benzyl-3-phenyl-1,2,3,4-tetrahydroquinoxaline
CID 132596105
2-benzyl-3-(3-cyclopropylphenyl)pyrrolidine
CID 79971324
2-(2-bromophenyl)-4-methyl-1,3-thiazinane
CID 66233102
4-benzyl-2-methyl-1,2,3,4-tetrahydroquinoline
CID 79234771
2-benzyl-3-(3-methoxyphenyl)pyrrolidine
CID 62720607
(2S,5R)-5-benzyl-2-methylpiperidine
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CID 85185683

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane?
The IUPAC name of 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane (CID 66233752) is 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane.
What is the SMILES notation for 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane?
The canonical SMILES for 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane is CC1CCSC(c2ccccc2)C(Cc2ccccc2)N1.
What is the InChIKey of 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane?
The InChIKey is GKJMIEQNHCGADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-15-12-13-21-19(17-10-6-3-7-11-17)18(20-15)14-16-8-4-2-5-9-16/h2-11,15,18-20H,12-14H2,1H3.
What are the key properties of 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane?
3-benzyl-5-methyl-2-phenyl-1,4-thiazepane has a molecular weight of 297.47 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methyl-2-phenyl-1,4-thiazepane is sourced from PubChem (CID 66233752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).