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

C28H26N2O4S — CID 88589491

IUPACbenzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate
SMILESCc1cc(Cc2cnc(NC(=O)CCc3ccccc3)s2)ccc1OC(=O)OCc1ccccc1
InChIInChI=1S/C28H26N2O4S/c1-20-16-23(12-14-25(20)34-28(32)33-19-22-10-6-3-7-11-22)17-24-18-29-27(35-24)30-26(31)15-13-21-8-4-2-5-9-21/h2-12,14,16,18H,13,15,17,19H2,1H3,(H,29,30,31)
InChIKeyXNTMRGWAQJDFJK-UHFFFAOYSA-N
MW486.59 g/mol
LogP6.33
Rot. Bonds9

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

benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate (PubChem CID 88589491) has the molecular formula C28H26N2O4S and a molecular weight of 486.59 g/mol. Its IUPAC name is benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate.

Molecular Properties

Compound Namebenzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate
PubChem CID88589491
Molecular FormulaC28H26N2O4S
Molecular Weight486.59 g/mol
Exact Mass486.16
IUPAC Namebenzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate
SMILESCc1cc(Cc2cnc(NC(=O)CCc3ccccc3)s2)ccc1OC(=O)OCc1ccccc1
InChIInChI=1S/C28H26N2O4S/c1-20-16-23(12-14-25(20)34-28(32)33-19-22-10-6-3-7-11-22)17-24-18-29-27(35-24)30-26(31)15-13-21-8-4-2-5-9-21/h2-12,14,16,18H,13,15,17,19H2,1H3,(H,29,30,31)
InChIKeyXNTMRGWAQJDFJK-UHFFFAOYSA-N
XLogP6.33
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.59
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl [2-methyl-4-[[2-(3-pyridin-3-ylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate
CID 88589492
N-[5-[(3-chloro-4-methylphenyl)methyl]-1,3-thiazol-2-yl]-3-phenylpropanamide
CID 18827810
3-phenyl-N-[5-[[4-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]propanamide
CID 88549049
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
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
4-amino-N-[5-[(4-bromo-3-methylphenyl)methyl]-1,3-thiazol-2-yl]butanamide
CID 119295773
N-(5-benzyl-1,3-thiazol-2-yl)-3-(3,5-dimethyl-1,2-oxazol-4-yl)propanamide
CID 17459661
3-(2-methoxyphenoxy)-N-[5-[(3-methylphenyl)methyl]-1,3-thiazol-2-yl]propanamide
CID 17034536

Frequently Asked Questions

What is the IUPAC name of benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate?
The IUPAC name of benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate (CID 88589491) is benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate.
What is the SMILES notation for benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate?
The canonical SMILES for benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate is Cc1cc(Cc2cnc(NC(=O)CCc3ccccc3)s2)ccc1OC(=O)OCc1ccccc1.
What is the InChIKey of benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate?
The InChIKey is XNTMRGWAQJDFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4S/c1-20-16-23(12-14-25(20)34-28(32)33-19-22-10-6-3-7-11-22)17-24-18-29-27(35-24)30-26(31)15-13-21-8-4-2-5-9-21/h2-12,14,16,18H,13,15,17,19H2,1H3,(H,29,30,31).
What are the key properties of benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate?
benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate has a molecular weight of 486.59 g/mol, XLogP of 6.33, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl [2-methyl-4-[[2-(3-phenylpropanoylamino)-1,3-thiazol-5-yl]methyl]phenyl] carbonate is sourced from PubChem (CID 88589491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).