tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate

C22H24N6O3S — CID 142621237

IUPACtert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2(C(O)c3c(C4CC4)sc4cncn34)C=NN=N2)cc1
InChIInChI=1S/C22H24N6O3S/c1-21(2,3)31-20(30)25-15-8-6-14(7-9-15)22(11-24-27-26-22)19(29)17-18(13-4-5-13)32-16-10-23-12-28(16)17/h6-13,19,29H,4-5H2,1-3H3,(H,25,30)
InChIKeyHNVFADALDLYPPI-UHFFFAOYSA-N
MW452.54 g/mol
LogP5.00
Rot. Bonds5

About tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate

tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate (PubChem CID 142621237) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate
PubChem CID142621237
Molecular FormulaC22H24N6O3S
Molecular Weight452.54 g/mol
Exact Mass452.16
IUPAC Nametert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2(C(O)c3c(C4CC4)sc4cncn34)C=NN=N2)cc1
InChIInChI=1S/C22H24N6O3S/c1-21(2,3)31-20(30)25-15-8-6-14(7-9-15)22(11-24-27-26-22)19(29)17-18(13-4-5-13)32-16-10-23-12-28(16)17/h6-13,19,29H,4-5H2,1-3H3,(H,25,30)
InChIKeyHNVFADALDLYPPI-UHFFFAOYSA-N
XLogP5.00
TPSA112.94 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.54
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate (CID 142621237) is tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C2(C(O)c3c(C4CC4)sc4cncn34)C=NN=N2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate?
The InChIKey is HNVFADALDLYPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-21(2,3)31-20(30)25-15-8-6-14(7-9-15)22(11-24-27-26-22)19(29)17-18(13-4-5-13)32-16-10-23-12-28(16)17/h6-13,19,29H,4-5H2,1-3H3,(H,25,30).
What are the key properties of tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate?
tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate has a molecular weight of 452.54 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-[(2-cyclopropylimidazo[5,1-b][1,3]thiazol-3-yl)-hydroxymethyl]triazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 142621237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).