benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate

C29H26F4N4O5S — CID 59346749

IUPACbenzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate
SMILESCOc1c(-c2ncc(Cc3ccc(F)cc3)s2)nc(C(C)(C)N(C(=O)OCc2ccccc2)C(=O)C(F)(F)F)n(C)c1=O
InChIInChI=1S/C29H26F4N4O5S/c1-28(2,37(26(39)29(31,32)33)27(40)42-16-18-8-6-5-7-9-18)25-35-21(22(41-4)24(38)36(25)3)23-34-15-20(43-23)14-17-10-12-19(30)13-11-17/h5-13,15H,14,16H2,1-4H3
InChIKeyNGQWASKPBCIONC-UHFFFAOYSA-N
MW618.61 g/mol
LogP5.61
Rot. Bonds8

About benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate

benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate (PubChem CID 59346749) has the molecular formula C29H26F4N4O5S and a molecular weight of 618.61 g/mol. Its IUPAC name is benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate
PubChem CID59346749
Molecular FormulaC29H26F4N4O5S
Molecular Weight618.61 g/mol
Exact Mass618.16
IUPAC Namebenzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate
SMILESCOc1c(-c2ncc(Cc3ccc(F)cc3)s2)nc(C(C)(C)N(C(=O)OCc2ccccc2)C(=O)C(F)(F)F)n(C)c1=O
InChIInChI=1S/C29H26F4N4O5S/c1-28(2,37(26(39)29(31,32)33)27(40)42-16-18-8-6-5-7-9-18)25-35-21(22(41-4)24(38)36(25)3)23-34-15-20(43-23)14-17-10-12-19(30)13-11-17/h5-13,15H,14,16H2,1-4H3
InChIKeyNGQWASKPBCIONC-UHFFFAOYSA-N
XLogP5.61
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate with MolForge

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Related Compounds

benzyl N-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-oxo-5-phenylmethoxy-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]carbamate
CID 71100907
benzyl N-(2,4-difluorophenyl)-N-[2-[(1-hydroxy-2-methylpropan-2-yl)amino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]carbamate
CID 69318841
1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]-3-(1,1-dioxo-1,2-thiazolidin-2-yl)-7-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-phenylmethoxyimidazo[1,2-a]pyrimidin-5-one
CID 66922584
[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-(5-hydroxy-4-methoxy-1-methylpyrrol-3-yl)methanone
CID 90847780
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyanilino)acetamide
CID 4915065
benzyl N-[2-[5-butoxy-4-[[3-(4-fluorophenyl)-2-oxopropyl]carbamoyl]-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]carbamate
CID 71190525
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
2-[[2-[1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-5-oxo-6-phenylmethoxyimidazo[1,2-a]pyrimidin-7-yl]-1,3-thiazol-5-yl]methyl]-5-fluorobenzamide
CID 58127013
2-(4-bromophenyl)-4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-6-methoxypyrimidin-5-ol
CID 143067246
N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-(4-methoxyphenoxy)acetamide
CID 1143617
7-[(4-fluorophenyl)methyl]-4-hydroxy-1-[2-[methyl(phenylmethoxycarbonyl)amino]ethyl]-2-oxo-1,5-naphthyridine-3-carboxylic acid
CID 151132700
3-bromo-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-1-methylindole-2-carboxamide
CID 55791734

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate?
The IUPAC name of benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate (CID 59346749) is benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate.
What is the SMILES notation for benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate?
The canonical SMILES for benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate is COc1c(-c2ncc(Cc3ccc(F)cc3)s2)nc(C(C)(C)N(C(=O)OCc2ccccc2)C(=O)C(F)(F)F)n(C)c1=O.
What is the InChIKey of benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate?
The InChIKey is NGQWASKPBCIONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N4O5S/c1-28(2,37(26(39)29(31,32)33)27(40)42-16-18-8-6-5-7-9-18)25-35-21(22(41-4)24(38)36(25)3)23-34-15-20(43-23)14-17-10-12-19(30)13-11-17/h5-13,15H,14,16H2,1-4H3.
What are the key properties of benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate?
benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate has a molecular weight of 618.61 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[4-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-5-methoxy-1-methyl-6-oxopyrimidin-2-yl]propan-2-yl]-N-(2,2,2-trifluoroacetyl)carbamate is sourced from PubChem (CID 59346749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).