benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate

C25H33N3O5S — CID 3672076

IUPACbenzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
SMILESCOc1cc(CNC(=S)N2CCCN(CC(=O)OCc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H33N3O5S/c1-30-21-14-20(15-22(31-2)24(21)32-3)16-26-25(34)28-11-7-10-27(12-13-28)17-23(29)33-18-19-8-5-4-6-9-19/h4-6,8-9,14-15H,7,10-13,16-18H2,1-3H3,(H,26,34)
InChIKeyZGYRQQXILRYOJU-UHFFFAOYSA-N
MW487.62 g/mol
LogP2.84
Rot. Bonds9

About benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate

benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate (PubChem CID 3672076) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
PubChem CID3672076
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Namebenzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
SMILESCOc1cc(CNC(=S)N2CCCN(CC(=O)OCc3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C25H33N3O5S/c1-30-21-14-20(15-22(31-2)24(21)32-3)16-26-25(34)28-11-7-10-27(12-13-28)17-23(29)33-18-19-8-5-4-6-9-19/h4-6,8-9,14-15H,7,10-13,16-18H2,1-3H3,(H,26,34)
InChIKeyZGYRQQXILRYOJU-UHFFFAOYSA-N
XLogP2.84
TPSA72.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3358743
benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate
CID 3592707
benzyl 2-[4-(2-oxo-2-phenylmethoxyethyl)-1,4-diazepan-1-yl]acetate
CID 101385594
benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3853393
benzyl 2-(azetidin-1-yl)acetate
CID 140980014
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 2-[4-(2-ethoxynaphthalene-1-carbonyl)-1,4-diazepan-1-yl]acetate
CID 3262319
benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate
CID 5016508
1-benzyl-3-[(3,4,5-trimethoxyphenyl)methyl]thiourea
CID 9284089
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
2-[4-(2-chlorophenyl)piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 46558741
2-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-N-[(3,4,5-trimethoxyphenyl)methyl]acetamide
CID 34132427

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate (CID 3672076) is benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate is COc1cc(CNC(=S)N2CCCN(CC(=O)OCc3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is ZGYRQQXILRYOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-30-21-14-20(15-22(31-2)24(21)32-3)16-26-25(34)28-11-7-10-27(12-13-28)17-23(29)33-18-19-8-5-4-6-9-19/h4-6,8-9,14-15H,7,10-13,16-18H2,1-3H3,(H,26,34).
What are the key properties of benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 487.62 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 3672076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).