tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate

C23H29N5O2S2 — CID 58688623

IUPACtert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCSc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccccc2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C23H29N5O2S2/c1-14(2)26-20-24-13-19(32-20)18-11-17(27-21(28-18)31-6)16-10-8-7-9-15(16)12-25-22(29)30-23(3,4)5/h7-11,13-14H,12H2,1-6H3,(H,24,26)(H,25,29)
InChIKeyOAHPIOYNKNHLGY-UHFFFAOYSA-N
MW471.65 g/mol
LogP5.83
Rot. Bonds7

About tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate

tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate (PubChem CID 58688623) has the molecular formula C23H29N5O2S2 and a molecular weight of 471.65 g/mol. Its IUPAC name is tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate
PubChem CID58688623
Molecular FormulaC23H29N5O2S2
Molecular Weight471.65 g/mol
Exact Mass471.18
IUPAC Nametert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate
SMILESCSc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccccc2CNC(=O)OC(C)(C)C)n1
InChIInChI=1S/C23H29N5O2S2/c1-14(2)26-20-24-13-19(32-20)18-11-17(27-21(28-18)31-6)16-10-8-7-9-15(16)12-25-22(29)30-23(3,4)5/h7-11,13-14H,12H2,1-6H3,(H,24,26)(H,25,29)
InChIKeyOAHPIOYNKNHLGY-UHFFFAOYSA-N
XLogP5.83
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate (CID 58688623) is tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate is CSc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccccc2CNC(=O)OC(C)(C)C)n1.
What is the InChIKey of tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate?
The InChIKey is OAHPIOYNKNHLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2S2/c1-14(2)26-20-24-13-19(32-20)18-11-17(27-21(28-18)31-6)16-10-8-7-9-15(16)12-25-22(29)30-23(3,4)5/h7-11,13-14H,12H2,1-6H3,(H,24,26)(H,25,29).
What are the key properties of tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate?
tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate has a molecular weight of 471.65 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[2-methylsulfanyl-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-4-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 58688623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).