benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate

C27H25N3O4S — CID 88589492

IUPACbenzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate
SMILESCc1cc(Cc2cnc(NC(=O)CCc3cccnc3)s2)ccc1OC(=O)OCc1ccccc1
InChIInChI=1S/C27H25N3O4S/c1-19-14-22(9-11-24(19)34-27(32)33-18-21-6-3-2-4-7-21)15-23-17-29-26(35-23)30-25(31)12-10-20-8-5-13-28-16-20/h2-9,11,13-14,16-17H,10,12,15,18H2,1H3,(H,29,30,31)
InChIKeyIVQYFQAZOKOVRF-UHFFFAOYSA-N
MW487.58 g/mol
LogP5.72
Rot. Bonds9

About benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate

benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate (PubChem CID 88589492) has the molecular formula C27H25N3O4S and a molecular weight of 487.58 g/mol. Its IUPAC name is benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate.

Molecular Properties

Compound Namebenzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate
PubChem CID88589492
Molecular FormulaC27H25N3O4S
Molecular Weight487.58 g/mol
Exact Mass487.16
IUPAC Namebenzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate
SMILESCc1cc(Cc2cnc(NC(=O)CCc3cccnc3)s2)ccc1OC(=O)OCc1ccccc1
InChIInChI=1S/C27H25N3O4S/c1-19-14-22(9-11-24(19)34-27(32)33-18-21-6-3-2-4-7-21)15-23-17-29-26(35-23)30-25(31)12-10-20-8-5-13-28-16-20/h2-9,11,13-14,16-17H,10,12,15,18H2,1H3,(H,29,30,31)
InChIKeyIVQYFQAZOKOVRF-UHFFFAOYSA-N
XLogP5.72
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate with MolForge

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Related Compounds

benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate
CID 88589491
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 57414113
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 18827810
N-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 24658292
N-[5-[(2,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-3-ylpropanamide
CID 60578895
N-[5-[(3-fluoro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-pyridin-4-ylpropanamide
CID 60509519
N-[5-[(3,4-difluorophenyl)methyl]-1,3-thiazol-2-yl]-3-(3-methylphenyl)propanamide
CID 88589486
3-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 88549049
N-(5-benzyl-1,3-thiazol-2-yl)-2-(2-methylphenoxy)acetamide
CID 23760784
4-[(5-benzyl-1,3-thiazol-2-yl)amino]-4-oxobutanoic acid
CID 27407164
4-amino-N-(5-benzyl-1,3-thiazol-2-yl)pentanamide;hydrochloride
CID 120559194
N-(5-benzyl-1,3-thiazol-2-yl)-3-(5-ethylfuran-2-yl)propanamide
CID 1095925

Frequently Asked Questions

What is the IUPAC name of benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate?
The IUPAC name of benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate (CID 88589492) is benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate.
What is the SMILES notation for benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate?
The canonical SMILES for benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate is Cc1cc(Cc2cnc(NC(=O)CCc3cccnc3)s2)ccc1OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate?
The InChIKey is IVQYFQAZOKOVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S/c1-19-14-22(9-11-24(19)34-27(32)33-18-21-6-3-2-4-7-21)15-23-17-29-26(35-23)30-25(31)12-10-20-8-5-13-28-16-20/h2-9,11,13-14,16-17H,10,12,15,18H2,1H3,(H,29,30,31).
What are the key properties of benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate?
benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate has a molecular weight of 487.58 g/mol, XLogP of 5.72, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate is sourced from PubChem (CID 88589492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).