(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

C19H32N2O3S — CID 95711954

IUPAC(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCOc1cc(SC)c(OC)cc1CN1CCC[C@@](O)(CN(C)C)CC1
InChIInChI=1S/C19H32N2O3S/c1-20(2)14-19(22)7-6-9-21(10-8-19)13-15-11-17(24-4)18(25-5)12-16(15)23-3/h11-12,22H,6-10,13-14H2,1-5H3/t19-/m0/s1
InChIKeyZGGHFTFTXBKKGX-IBGZPJMESA-N
MW368.54 g/mol
LogP2.70
Rot. Bonds7

About (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol

(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol (PubChem CID 95711954) has the molecular formula C19H32N2O3S and a molecular weight of 368.54 g/mol. Its IUPAC name is (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol.

Molecular Properties

Compound Name(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
PubChem CID95711954
Molecular FormulaC19H32N2O3S
Molecular Weight368.54 g/mol
Exact Mass368.21
IUPAC Name(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
SMILESCOc1cc(SC)c(OC)cc1CN1CCC[C@@](O)(CN(C)C)CC1
InChIInChI=1S/C19H32N2O3S/c1-20(2)14-19(22)7-6-9-21(10-8-19)13-15-11-17(24-4)18(25-5)12-16(15)23-3/h11-12,22H,6-10,13-14H2,1-5H3/t19-/m0/s1
InChIKeyZGGHFTFTXBKKGX-IBGZPJMESA-N
XLogP2.70
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.54
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol with MolForge

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Related Compounds

(4R)-1-[(2,3-dimethoxyphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95730390
(3R)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-3-phenylpyrrolidin-3-ol
CID 99962045
4-[(dimethylamino)methyl]-1-[[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl]azepan-4-ol
CID 56909684
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
CID 72845836
1-[(2-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-[(dimethylamino)methyl]piperidin-3-ol
CID 131943086
(4S)-1-[(2,6-difluorophenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol
CID 95724527
1-[(4,5-dimethoxy-2-methylsulfanylphenyl)methyl]piperazine
CID 117454038
N-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-N-methylcarbamoyl bromide
CID 115193852
2-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl-methylamino]acetonitrile
CID 115131167
(3S)-3-ethyl-1-[[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidin-3-ol
CID 99935983
1-[(3,5-difluoro-4-methoxyphenyl)methyl]-4-(hydroxymethyl)azepan-4-ol
CID 56883036
4-[(dimethylamino)methyl]-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)azepan-4-ol
CID 56894342

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
The IUPAC name of (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol (CID 95711954) is (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol.
What is the SMILES notation for (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
The canonical SMILES for (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol is COc1cc(SC)c(OC)cc1CN1CCC[C@@](O)(CN(C)C)CC1.
What is the InChIKey of (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
The InChIKey is ZGGHFTFTXBKKGX-IBGZPJMESA-N. The full InChI is InChI=1S/C19H32N2O3S/c1-20(2)14-19(22)7-6-9-21(10-8-19)13-15-11-17(24-4)18(25-5)12-16(15)23-3/h11-12,22H,6-10,13-14H2,1-5H3/t19-/m0/s1.
What are the key properties of (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol?
(4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol has a molecular weight of 368.54 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[(2,5-dimethoxy-4-methylsulfanylphenyl)methyl]-4-[(dimethylamino)methyl]azepan-4-ol is sourced from PubChem (CID 95711954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).