benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate

C23H28ClN3O4S — CID 3358743

IUPACbenzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
SMILESCOc1cc(NC(=S)N2CCCN(CC(=O)OCc3ccccc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-29-20-14-19(21(30-2)13-18(20)24)25-23(32)27-10-6-9-26(11-12-27)15-22(28)31-16-17-7-4-3-5-8-17/h3-5,7-8,13-14H,6,9-12,15-16H2,1-2H3,(H,25,32)
InChIKeyJXZZGKMBOHLKIC-UHFFFAOYSA-N
MW478.01 g/mol
LogP3.81
Rot. Bonds7

About benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate

benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate (PubChem CID 3358743) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
PubChem CID3358743
Molecular FormulaC23H28ClN3O4S
Molecular Weight478.01 g/mol
Exact Mass477.15
IUPAC Namebenzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
SMILESCOc1cc(NC(=S)N2CCCN(CC(=O)OCc3ccccc3)CC2)c(OC)cc1Cl
InChIInChI=1S/C23H28ClN3O4S/c1-29-20-14-19(21(30-2)13-18(20)24)25-23(32)27-10-6-9-26(11-12-27)15-22(28)31-16-17-7-4-3-5-8-17/h3-5,7-8,13-14H,6,9-12,15-16H2,1-2H3,(H,25,32)
InChIKeyJXZZGKMBOHLKIC-UHFFFAOYSA-N
XLogP3.81
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.01
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]-N-phenylacetamide
CID 3507302
benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3672076
benzyl 2-[4-[[2-(trifluoromethyl)phenyl]carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3853393
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-(azetidin-1-yl)acetate
CID 140980014
N-(4-chloro-2,5-dimethoxyphenyl)-4-formylpiperazine-1-carbothioamide
CID 3456143
N-(4-chloro-2,5-dimethoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine-1-carbothioamide
CID 100571049
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573
methyl 2-[(4-benzylpiperazine-1-carbothioyl)amino]-4,5-dimethoxybenzoate
CID 2974118
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate (CID 3358743) is benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate is COc1cc(NC(=S)N2CCCN(CC(=O)OCc3ccccc3)CC2)c(OC)cc1Cl.
What is the InChIKey of benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is JXZZGKMBOHLKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O4S/c1-29-20-14-19(21(30-2)13-18(20)24)25-23(32)27-10-6-9-26(11-12-27)15-22(28)31-16-17-7-4-3-5-8-17/h3-5,7-8,13-14H,6,9-12,15-16H2,1-2H3,(H,25,32).
What are the key properties of benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 478.01 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 3358743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).