tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate

C24H30N4O2S2 — CID 58688368

IUPACtert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCSc1nc(-c2cnc(CC(C)C)s2)cc(-c2ccccc2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H30N4O2S2/c1-15(2)11-21-25-14-20(32-21)19-12-18(27-22(28-19)31-6)17-10-8-7-9-16(17)13-26-23(29)30-24(3,4)5/h7-10,12,14-15H,11,13H2,1-6H3,(H,26,29)
InChIKeyVPUGDMLZPYUWIW-UHFFFAOYSA-N
MW470.66 g/mol
LogP6.21
Rot. Bonds7

About tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 58688368) has the molecular formula C24H30N4O2S2 and a molecular weight of 470.66 g/mol. Its IUPAC name is tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID58688368
Molecular FormulaC24H30N4O2S2
Molecular Weight470.66 g/mol
Exact Mass470.18
IUPAC Nametert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCSc1nc(-c2cnc(CC(C)C)s2)cc(-c2ccccc2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C24H30N4O2S2/c1-15(2)11-21-25-14-20(32-21)19-12-18(27-22(28-19)31-6)17-10-8-7-9-16(17)13-26-23(29)30-24(3,4)5/h7-10,12,14-15H,11,13H2,1-6H3,(H,26,29)
InChIKeyVPUGDMLZPYUWIW-UHFFFAOYSA-N
XLogP6.21
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate (CID 58688368) is tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate is CSc1nc(-c2cnc(CC(C)C)s2)cc(-c2ccccc2CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is VPUGDMLZPYUWIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2S2/c1-15(2)11-21-25-14-20(32-21)19-12-18(27-22(28-19)31-6)17-10-8-7-9-16(17)13-26-23(29)30-24(3,4)5/h7-10,12,14-15H,11,13H2,1-6H3,(H,26,29).
What are the key properties of tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 470.66 g/mol, XLogP of 6.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[6-[2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-methylsulfanylpyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 58688368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).