benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate

C39H42N6O8S2 — CID 123204519

IUPACbenzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(Cc1ccc2sn(CC(=O)N3CCN(C(=O)OCc4ccccc4)CC3)c(=O)c2c1)OC(=O)N1CCN(C(=O)Cn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C39H42N6O8S2/c1-39(2,53-38(51)43-20-16-41(17-21-43)33(46)24-44-35(48)29-10-6-7-11-31(29)54-44)23-28-12-13-32-30(22-28)36(49)45(55-32)25-34(47)40-14-18-42(19-15-40)37(50)52-26-27-8-4-3-5-9-27/h3-13,22H,14-21,23-26H2,1-2H3
InChIKeyCJHWETSEUKVXRQ-UHFFFAOYSA-N
MW786.93 g/mol
LogP4.22
Rot. Bonds9

About benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate

benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate (PubChem CID 123204519) has the molecular formula C39H42N6O8S2 and a molecular weight of 786.93 g/mol. Its IUPAC name is benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate
PubChem CID123204519
Molecular FormulaC39H42N6O8S2
Molecular Weight786.93 g/mol
Exact Mass786.25
IUPAC Namebenzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate
SMILESCC(C)(Cc1ccc2sn(CC(=O)N3CCN(C(=O)OCc4ccccc4)CC3)c(=O)c2c1)OC(=O)N1CCN(C(=O)Cn2sc3ccccc3c2=O)CC1
InChIInChI=1S/C39H42N6O8S2/c1-39(2,53-38(51)43-20-16-41(17-21-43)33(46)24-44-35(48)29-10-6-7-11-31(29)54-44)23-28-12-13-32-30(22-28)36(49)45(55-32)25-34(47)40-14-18-42(19-15-40)37(50)52-26-27-8-4-3-5-9-27/h3-13,22H,14-21,23-26H2,1-2H3
InChIKeyCJHWETSEUKVXRQ-UHFFFAOYSA-N
XLogP4.22
TPSA143.70 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.93
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
2-(2-oxo-2-piperazin-1-ylethyl)-1,2-benzothiazol-3-one
CID 67813078
benzyl 4-(2-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 23077829
benzyl aziridine-1-carboxylate;silane
CID 158496499
tert-butyl 4-[2-(4-fluoro-3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carboxylate
CID 121363166
benzyl 4-(1-amino-2-methyl-1-oxopropan-2-yl)piperazine-1-carboxylate
CID 122428094
benzyl 4-(2,2-dimethylpropyl)piperazine-1-carboxylate
CID 110290734
2-methyl-2-(4-phenylmethoxycarbonyl-1,4-diazepan-1-yl)propanoic acid
CID 167730556
benzyl 4-(2-aminoacetyl)piperazine-1-carboxylate;benzyl 4-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]piperazine-1-carboxylate
CID 159098359
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-(2-cyanoacetyl)piperazine-1-carboxylate
CID 108567498
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate (CID 123204519) is benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate is CC(C)(Cc1ccc2sn(CC(=O)N3CCN(C(=O)OCc4ccccc4)CC3)c(=O)c2c1)OC(=O)N1CCN(C(=O)Cn2sc3ccccc3c2=O)CC1.
What is the InChIKey of benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is CJHWETSEUKVXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N6O8S2/c1-39(2,53-38(51)43-20-16-41(17-21-43)33(46)24-44-35(48)29-10-6-7-11-31(29)54-44)23-28-12-13-32-30(22-28)36(49)45(55-32)25-34(47)40-14-18-42(19-15-40)37(50)52-26-27-8-4-3-5-9-27/h3-13,22H,14-21,23-26H2,1-2H3.
What are the key properties of benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate?
benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 786.93 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[5-[2-methyl-2-[4-[2-(3-oxo-1,2-benzothiazol-2-yl)acetyl]piperazine-1-carbonyl]oxypropyl]-3-oxo-1,2-benzothiazol-2-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 123204519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).