N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride

C15H21Cl3N2O2S — CID 66975489

IUPACN-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
SMILESCSCC(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H20Cl2N2O2S.ClH/c1-22-9-14(20)19-8-11-7-18-4-5-21-15(11)10-2-3-12(16)13(17)6-10;/h2-3,6,11,15,18H,4-5,7-9H2,1H3,(H,19,20);1H/t11-,15-;/m1./s1
InChIKeyQLNUYKDTNVUVFU-GPKQSYPGSA-N
MW399.77 g/mol
LogP3.17
Rot. Bonds5

About N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride

N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride (PubChem CID 66975489) has the molecular formula C15H21Cl3N2O2S and a molecular weight of 399.77 g/mol. Its IUPAC name is N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
PubChem CID66975489
Molecular FormulaC15H21Cl3N2O2S
Molecular Weight399.77 g/mol
Exact Mass398.04
IUPAC NameN-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride
SMILESCSCC(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H20Cl2N2O2S.ClH/c1-22-9-14(20)19-8-11-7-18-4-5-21-15(11)10-2-3-12(16)13(17)6-10;/h2-3,6,11,15,18H,4-5,7-9H2,1H3,(H,19,20);1H/t11-,15-;/m1./s1
InChIKeyQLNUYKDTNVUVFU-GPKQSYPGSA-N
XLogP3.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.77
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride?
The IUPAC name of N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride (CID 66975489) is N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride.
What is the SMILES notation for N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride?
The canonical SMILES for N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride is CSCC(=O)NC[C@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride?
The InChIKey is QLNUYKDTNVUVFU-GPKQSYPGSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2S.ClH/c1-22-9-14(20)19-8-11-7-18-4-5-21-15(11)10-2-3-12(16)13(17)6-10;/h2-3,6,11,15,18H,4-5,7-9H2,1H3,(H,19,20);1H/t11-,15-;/m1./s1.
What are the key properties of N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride?
N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride has a molecular weight of 399.77 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methylsulfanylacetamide;hydrochloride is sourced from PubChem (CID 66975489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).