benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate

C30H26N4O4S2 — CID 24796853

IUPACbenzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1CN(C(=O)OCc1ccccc1)c1nccs1)c1nccs1
InChIInChI=1S/C30H26N4O4S2/c35-29(37-21-23-9-3-1-4-10-23)33(27-31-15-17-39-27)19-25-13-7-8-14-26(25)20-34(28-32-16-18-40-28)30(36)38-22-24-11-5-2-6-12-24/h1-18H,19-22H2
InChIKeyWNMLKPRIEMVMHC-UHFFFAOYSA-N
MW570.70 g/mol
LogP7.29
Rot. Bonds10

About benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate

benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate (PubChem CID 24796853) has the molecular formula C30H26N4O4S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate
PubChem CID24796853
Molecular FormulaC30H26N4O4S2
Molecular Weight570.70 g/mol
Exact Mass570.14
IUPAC Namebenzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate
SMILESO=C(OCc1ccccc1)N(Cc1ccccc1CN(C(=O)OCc1ccccc1)c1nccs1)c1nccs1
InChIInChI=1S/C30H26N4O4S2/c35-29(37-21-23-9-3-1-4-10-23)33(27-31-15-17-39-27)19-25-13-7-8-14-26(25)20-34(28-32-16-18-40-28)30(36)38-22-24-11-5-2-6-12-24/h1-18H,19-22H2
InChIKeyWNMLKPRIEMVMHC-UHFFFAOYSA-N
XLogP7.29
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.70
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl 2-[(2-chlorophenyl)methyl-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91437497
benzyl N-[4-[methyl(1,3-thiazol-2-yl)amino]-4-oxobutyl]carbamate
CID 47062372
N-benzyl-N-(1,3-thiazol-2-yl)formamide
CID 88636518
benzyl 3-(1,3-thiazol-2-yl)prop-2-enoate
CID 131749659
benzyl N-benzyl-N-[benzyl(phenylmethoxycarbonyl)amino]oxycarbamate
CID 57277230
phenyl N-methyl-N-(1,3-thiazol-2-yl)carbamate
CID 110723371
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-amino-N-benzylcarbamate;hydrochloride
CID 172789622
benzyl N-acetyl-N-aminocarbamate
CID 67604274
2-[(2-chlorophenyl)methoxy]-N-[2-[(2-chlorophenyl)methoxy]benzoyl]-N-(1,3-thiazol-2-yl)benzamide
CID 67166325
benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 90714678
2-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,3-thiazole-5-carboxylic acid
CID 165499329

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate?
The IUPAC name of benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate (CID 24796853) is benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate.
What is the SMILES notation for benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate?
The canonical SMILES for benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate is O=C(OCc1ccccc1)N(Cc1ccccc1CN(C(=O)OCc1ccccc1)c1nccs1)c1nccs1.
What is the InChIKey of benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate?
The InChIKey is WNMLKPRIEMVMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N4O4S2/c35-29(37-21-23-9-3-1-4-10-23)33(27-31-15-17-39-27)19-25-13-7-8-14-26(25)20-34(28-32-16-18-40-28)30(36)38-22-24-11-5-2-6-12-24/h1-18H,19-22H2.
What are the key properties of benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate?
benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate has a molecular weight of 570.70 g/mol, XLogP of 7.29, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[[phenylmethoxycarbonyl(1,3-thiazol-2-yl)amino]methyl]phenyl]methyl]-N-(1,3-thiazol-2-yl)carbamate is sourced from PubChem (CID 24796853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).