tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate

C21H24ClN5O4S — CID 141350275

IUPACtert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate
SMILESCC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NC(=O)OC(C)(C)C)c(Cl)c3)s2)n[nH]1
InChIInChI=1S/C21H24ClN5O4S/c1-11(24-12(2)28)16-9-17(27-26-16)18-10-23-20(32-18)30-13-6-7-15(14(22)8-13)25-19(29)31-21(3,4)5/h6-11H,1-5H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyDTNNNUPHPBNGAS-UHFFFAOYSA-N
MW477.97 g/mol
LogP5.52
Rot. Bonds6

About tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate

tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate (PubChem CID 141350275) has the molecular formula C21H24ClN5O4S and a molecular weight of 477.97 g/mol. Its IUPAC name is tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate
PubChem CID141350275
Molecular FormulaC21H24ClN5O4S
Molecular Weight477.97 g/mol
Exact Mass477.12
IUPAC Nametert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate
SMILESCC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NC(=O)OC(C)(C)C)c(Cl)c3)s2)n[nH]1
InChIInChI=1S/C21H24ClN5O4S/c1-11(24-12(2)28)16-9-17(27-26-16)18-10-23-20(32-18)30-13-6-7-15(14(22)8-13)25-19(29)31-21(3,4)5/h6-11H,1-5H3,(H,24,28)(H,25,29)(H,26,27)
InChIKeyDTNNNUPHPBNGAS-UHFFFAOYSA-N
XLogP5.52
TPSA118.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.97
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate (CID 141350275) is tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate is CC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(NC(=O)OC(C)(C)C)c(Cl)c3)s2)n[nH]1.
What is the InChIKey of tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate?
The InChIKey is DTNNNUPHPBNGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4S/c1-11(24-12(2)28)16-9-17(27-26-16)18-10-23-20(32-18)30-13-6-7-15(14(22)8-13)25-19(29)31-21(3,4)5/h6-11H,1-5H3,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate?
tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate has a molecular weight of 477.97 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[5-[5-(1-acetamidoethyl)-1H-pyrazol-3-yl]-1,3-thiazol-2-yl]oxy]-2-chlorophenyl]carbamate is sourced from PubChem (CID 141350275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).