propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate

C27H31FN4O5S2 — CID 137408580

IUPACpropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(N4CCCC4=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1F
InChIInChI=1S/C27H31FN4O5S2/c1-16(2)37-26(34)30-21-11-8-17(13-20(21)28)25-29-15-22(38-25)19-10-9-18(32-12-6-7-24(32)33)14-23(19)39(35,36)31-27(3,4)5/h8-11,13-16,31H,6-7,12H2,1-5H3,(H,30,34)
InChIKeyXITWBAQAFXZKOF-UHFFFAOYSA-N
MW574.70 g/mol
LogP5.78
Rot. Bonds7

About propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate

propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate (PubChem CID 137408580) has the molecular formula C27H31FN4O5S2 and a molecular weight of 574.70 g/mol. Its IUPAC name is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate
PubChem CID137408580
Molecular FormulaC27H31FN4O5S2
Molecular Weight574.70 g/mol
Exact Mass574.17
IUPAC Namepropan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate
SMILESCC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(N4CCCC4=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1F
InChIInChI=1S/C27H31FN4O5S2/c1-16(2)37-26(34)30-21-11-8-17(13-20(21)28)25-29-15-22(38-25)19-10-9-18(32-12-6-7-24(32)33)14-23(19)39(35,36)31-27(3,4)5/h8-11,13-16,31H,6-7,12H2,1-5H3,(H,30,34)
InChIKeyXITWBAQAFXZKOF-UHFFFAOYSA-N
XLogP5.78
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.70
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate?
The IUPAC name of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate (CID 137408580) is propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate.
What is the SMILES notation for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate?
The canonical SMILES for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate is CC(C)OC(=O)Nc1ccc(-c2ncc(-c3ccc(N4CCCC4=O)cc3S(=O)(=O)NC(C)(C)C)s2)cc1F.
What is the InChIKey of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate?
The InChIKey is XITWBAQAFXZKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O5S2/c1-16(2)37-26(34)30-21-11-8-17(13-20(21)28)25-29-15-22(38-25)19-10-9-18(32-12-6-7-24(32)33)14-23(19)39(35,36)31-27(3,4)5/h8-11,13-16,31H,6-7,12H2,1-5H3,(H,30,34).
What are the key properties of propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate?
propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate has a molecular weight of 574.70 g/mol, XLogP of 5.78, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(2-oxopyrrolidin-1-yl)phenyl]-1,3-thiazol-2-yl]-2-fluorophenyl]carbamate is sourced from PubChem (CID 137408580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).