5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid

C18H22N4O5S — CID 123571753

IUPAC5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2ccc(N3CCOCC3)nc2)nc1C(=O)O
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)27-17(25)21-15-13(16(23)24)20-14(28-15)11-4-5-12(19-10-11)22-6-8-26-9-7-22/h4-5,10H,6-9H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyVTAAEQKEDWGXDM-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.09
Rot. Bonds4

About 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 123571753) has the molecular formula C18H22N4O5S and a molecular weight of 406.46 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
PubChem CID123571753
Molecular FormulaC18H22N4O5S
Molecular Weight406.46 g/mol
Exact Mass406.13
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1sc(-c2ccc(N3CCOCC3)nc2)nc1C(=O)O
InChIInChI=1S/C18H22N4O5S/c1-18(2,3)27-17(25)21-15-13(16(23)24)20-14(28-15)11-4-5-12(19-10-11)22-6-8-26-9-7-22/h4-5,10H,6-9H2,1-3H3,(H,21,25)(H,23,24)
InChIKeyVTAAEQKEDWGXDM-UHFFFAOYSA-N
XLogP3.09
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid (CID 123571753) is 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid is CC(C)(C)OC(=O)Nc1sc(-c2ccc(N3CCOCC3)nc2)nc1C(=O)O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is VTAAEQKEDWGXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5S/c1-18(2,3)27-17(25)21-15-13(16(23)24)20-14(28-15)11-4-5-12(19-10-11)22-6-8-26-9-7-22/h4-5,10H,6-9H2,1-3H3,(H,21,25)(H,23,24).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 406.46 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(6-morpholin-4-yl-3-pyridinyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 123571753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).