tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate

C30H29F6N5O4S — CID 137019946

About tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate

tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate (PubChem CID 137019946) has the molecular formula C30H29F6N5O4S and a molecular weight of 669.65 g/mol. Its IUPAC name is tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate
• PubChem CID: 137019946
• Molecular Formula: C30H29F6N5O4S
• Molecular Weight: 669.65 g/mol
• Exact Mass: 669.18
• IUPAC Name: tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCO1
• InChI: InChI=1S/C30H29F6N5O4S/c1-28(2,3)45-27(43)37-14-20-15-41(8-9-44-20)26-39-25(42)24(46-26)21(16-5-7-23-18(10-16)13-38-40-23)11-17-4-6-19(29(31,32)33)12-22(17)30(34,35)36/h4-7,10,12-13,20,42H,8-9,11,14-15H2,1-3H3,(H,37,43)
• InChIKey: QUSHHIODPHVYAA-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 108.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.65
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate (CID 137019946) is tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CCO1.

What is the InChIKey of tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate?

The InChIKey is QUSHHIODPHVYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F6N5O4S/c1-28(2,3)45-27(43)37-14-20-15-41(8-9-44-20)26-39-25(42)24(46-26)21(16-5-7-23-18(10-16)13-38-40-23)11-17-4-6-19(29(31,32)33)12-22(17)30(34,35)36/h4-7,10,12-13,20,42H,8-9,11,14-15H2,1-3H3,(H,37,43).

What are the key properties of tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate?

tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate has a molecular weight of 669.65 g/mol, XLogP of 5.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]morpholin-2-yl]methyl]carbamate is sourced from PubChem (CID 137019946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).