benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate

C29H33N3O2S — CID 3592707

IUPACbenzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(C(=S)NCC(c2ccccc2)c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C29H33N3O2S/c33-28(34-23-24-11-4-1-5-12-24)22-31-17-10-18-32(20-19-31)29(35)30-21-27(25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27H,10,17-23H2,(H,30,35)
InChIKeyFEWQSBVAYPNVQD-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.44
Rot. Bonds8

About benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate

benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate (PubChem CID 3592707) has the molecular formula C29H33N3O2S and a molecular weight of 487.67 g/mol. Its IUPAC name is benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate
PubChem CID3592707
Molecular FormulaC29H33N3O2S
Molecular Weight487.67 g/mol
Exact Mass487.23
IUPAC Namebenzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(C(=S)NCC(c2ccccc2)c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C29H33N3O2S/c33-28(34-23-24-11-4-1-5-12-24)22-31-17-10-18-32(20-19-31)29(35)30-21-27(25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27H,10,17-23H2,(H,30,35)
InChIKeyFEWQSBVAYPNVQD-UHFFFAOYSA-N
XLogP4.44
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
benzyl 2-[4-[(3,4,5-trimethoxyphenyl)methylcarbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3672076
tritert-butyl 11-(2-oxo-2-phenylmethoxyethyl)-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 25179082
benzyl 2-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioyl]-1,4-diazepan-1-yl]acetate
CID 3358743
benzyl 2-[4-(2-aminoacetyl)piperazin-1-yl]acetate
CID 67570184
benzyl 2-[4-(3-hydroxy-3-methylpentanoyl)-1,4-diazepan-1-yl]acetate
CID 5016508
2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)acetic acid;hydrochloride
CID 170907019
benzyl 2-[4-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1,4-diazepan-1-yl]acetate
CID 3776537
benzyl 4-(2-hydroxyethyl)-1,4-diazepane-1-carboxylate
CID 63308848
2-[4-(2-oxo-2-phenylmethoxyethyl)-7,10-bis(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 121480439

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate (CID 3592707) is benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate is O=C(CN1CCCN(C(=S)NCC(c2ccccc2)c2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate?
The InChIKey is FEWQSBVAYPNVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2S/c33-28(34-23-24-11-4-1-5-12-24)22-31-17-10-18-32(20-19-31)29(35)30-21-27(25-13-6-2-7-14-25)26-15-8-3-9-16-26/h1-9,11-16,27H,10,17-23H2,(H,30,35).
What are the key properties of benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate has a molecular weight of 487.67 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-(2,2-diphenylethylcarbamothioyl)-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 3592707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).