methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate

C24H27N3O4S — CID 67977497

IUPACmethyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate
SMILESCOC(=O)N(CCCNC(=O)OC(Cc1ccccc1)c1cncs1)Cc1ccccc1
InChIInChI=1S/C24H27N3O4S/c1-30-24(29)27(17-20-11-6-3-7-12-20)14-8-13-26-23(28)31-21(22-16-25-18-32-22)15-19-9-4-2-5-10-19/h2-7,9-12,16,18,21H,8,13-15,17H2,1H3,(H,26,28)
InChIKeyMSHYXDPUOJFREL-UHFFFAOYSA-N
MW453.56 g/mol
LogP4.81
Rot. Bonds10

About methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate

methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate (PubChem CID 67977497) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate
PubChem CID67977497
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Namemethyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate
SMILESCOC(=O)N(CCCNC(=O)OC(Cc1ccccc1)c1cncs1)Cc1ccccc1
InChIInChI=1S/C24H27N3O4S/c1-30-24(29)27(17-20-11-6-3-7-12-20)14-8-13-26-23(28)31-21(22-16-25-18-32-22)15-19-9-4-2-5-10-19/h2-7,9-12,16,18,21H,8,13-15,17H2,1H3,(H,26,28)
InChIKeyMSHYXDPUOJFREL-UHFFFAOYSA-N
XLogP4.81
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate
CID 91253398
1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
CID 66832487
[2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
CID 25097769
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
(111C)methyl N,N-dibenzylcarbamate
CID 10106358
1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate
CID 25094387
4-[(4-amino-1-phenylbutoxy)carbonylamino]butyl-benzylcarbamic acid
CID 67269712
1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 70992469
benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate
CID 25094661
N-benzyl-N-ethyl-1,3-thiazole-5-carboxamide
CID 110851810
1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate
CID 66832489
methyl N,N-bis[3-(methoxycarbonylamino)propyl]carbamate
CID 91748741

Frequently Asked Questions

What is the IUPAC name of methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate?
The IUPAC name of methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate (CID 67977497) is methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate.
What is the SMILES notation for methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate?
The canonical SMILES for methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate is COC(=O)N(CCCNC(=O)OC(Cc1ccccc1)c1cncs1)Cc1ccccc1.
What is the InChIKey of methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate?
The InChIKey is MSHYXDPUOJFREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-30-24(29)27(17-20-11-6-3-7-12-20)14-8-13-26-23(28)31-21(22-16-25-18-32-22)15-19-9-4-2-5-10-19/h2-7,9-12,16,18,21H,8,13-15,17H2,1H3,(H,26,28).
What are the key properties of methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate?
methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate has a molecular weight of 453.56 g/mol, XLogP of 4.81, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate is sourced from PubChem (CID 67977497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).