methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate

C21H29N3O4S — CID 3593226

IUPACmethyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1cc(OC)cc(OC)c1CN1CCCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C21H29N3O4S/c1-15-22-16(14-29-15)12-23-6-5-7-24(9-8-23)13-19-18(21(25)28-4)10-17(26-2)11-20(19)27-3/h10-11,14H,5-9,12-13H2,1-4H3
InChIKeyNYCNLZBMIMQBGI-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.96
Rot. Bonds7

About methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate

methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate (PubChem CID 3593226) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
PubChem CID3593226
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Namemethyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate
SMILESCOC(=O)c1cc(OC)cc(OC)c1CN1CCCN(Cc2csc(C)n2)CC1
InChIInChI=1S/C21H29N3O4S/c1-15-22-16(14-29-15)12-23-6-5-7-24(9-8-23)13-19-18(21(25)28-4)10-17(26-2)11-20(19)27-3/h10-11,14H,5-9,12-13H2,1-4H3
InChIKeyNYCNLZBMIMQBGI-UHFFFAOYSA-N
XLogP2.96
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate?
The IUPAC name of methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate (CID 3593226) is methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate?
The canonical SMILES for methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate is COC(=O)c1cc(OC)cc(OC)c1CN1CCCN(Cc2csc(C)n2)CC1.
What is the InChIKey of methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate?
The InChIKey is NYCNLZBMIMQBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-15-22-16(14-29-15)12-23-6-5-7-24(9-8-23)13-19-18(21(25)28-4)10-17(26-2)11-20(19)27-3/h10-11,14H,5-9,12-13H2,1-4H3.
What are the key properties of methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate?
methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate has a molecular weight of 419.55 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethoxy-2-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]methyl]benzoate is sourced from PubChem (CID 3593226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).