2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol

C18H25N3O2S — CID 99842849

IUPAC2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCCN(Cc3csc(C)n3)CC2)ccc1O
InChIInChI=1S/C18H25N3O2S/c1-14-19-16(13-24-14)12-21-7-3-6-20(8-9-21)11-15-4-5-17(22)18(10-15)23-2/h4-5,10,13,22H,3,6-9,11-12H2,1-2H3
InChIKeySPAYURCBBICSDE-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.87
Rot. Bonds5

About 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol

2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol (PubChem CID 99842849) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol.

Molecular Properties

Compound Name2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol
PubChem CID99842849
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol
SMILESCOc1cc(CN2CCCN(Cc3csc(C)n3)CC2)ccc1O
InChIInChI=1S/C18H25N3O2S/c1-14-19-16(13-24-14)12-21-7-3-6-20(8-9-21)11-15-4-5-17(22)18(10-15)23-2/h4-5,10,13,22H,3,6-9,11-12H2,1-2H3
InChIKeySPAYURCBBICSDE-UHFFFAOYSA-N
XLogP2.87
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol with MolForge

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Related Compounds

2-(3-chloro-4-hydroxyphenyl)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 3715141
ethane;2-methyl-4-(pyrrolidin-1-ylmethyl)-1,3-thiazole
CID 143966374
(3,4-dimethoxyphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470579
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
2-methoxy-4-[(4-methylpiperidin-1-yl)methyl]phenol
CID 82974482
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 38470437
4-[[4-[(6-methoxy-2-pyridinyl)methyl]piperazin-1-yl]methyl]-2-methyl-1,3-thiazole
CID 172891269
2-methoxy-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenol
CID 82980620
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenol
CID 82982082
3-[4-[(4-hydroxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 65054045
2-methyl-4-[(4-methylpiperazin-1-yl)methyl]-1,3-thiazole
CID 18738458
bis(2-methoxy-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]phenol);hydrate;tetrahydrochloride
CID 23618065

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol?
The IUPAC name of 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol (CID 99842849) is 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol.
What is the SMILES notation for 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol?
The canonical SMILES for 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol is COc1cc(CN2CCCN(Cc3csc(C)n3)CC2)ccc1O.
What is the InChIKey of 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol?
The InChIKey is SPAYURCBBICSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14-19-16(13-24-14)12-21-7-3-6-20(8-9-21)11-15-4-5-17(22)18(10-15)23-2/h4-5,10,13,22H,3,6-9,11-12H2,1-2H3.
What are the key properties of 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol?
2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol has a molecular weight of 347.48 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]phenol is sourced from PubChem (CID 99842849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).