methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate

C20H23N3O5S — CID 86616446

IUPACmethyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)OC(C)(C)C)nc1-c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-20(2,3)28-19(26)23-18-22-14(15(29-18)17(25)27-4)11-5-7-12(8-6-11)16(24)21-13-9-10-13/h5-8,13H,9-10H2,1-4H3,(H,21,24)(H,22,23,26)
InChIKeyRAILYLGHUYDILA-UHFFFAOYSA-N
MW417.49 g/mol
LogP3.84
Rot. Bonds5

About methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate

methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate (PubChem CID 86616446) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate
PubChem CID86616446
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Namemethyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)OC(C)(C)C)nc1-c1ccc(C(=O)NC2CC2)cc1
InChIInChI=1S/C20H23N3O5S/c1-20(2,3)28-19(26)23-18-22-14(15(29-18)17(25)27-4)11-5-7-12(8-6-11)16(24)21-13-9-10-13/h5-8,13H,9-10H2,1-4H3,(H,21,24)(H,22,23,26)
InChIKeyRAILYLGHUYDILA-UHFFFAOYSA-N
XLogP3.84
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate (CID 86616446) is methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)OC(C)(C)C)nc1-c1ccc(C(=O)NC2CC2)cc1.
What is the InChIKey of methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate?
The InChIKey is RAILYLGHUYDILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-20(2,3)28-19(26)23-18-22-14(15(29-18)17(25)27-4)11-5-7-12(8-6-11)16(24)21-13-9-10-13/h5-8,13H,9-10H2,1-4H3,(H,21,24)(H,22,23,26).
What are the key properties of methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate?
methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopropylcarbamoyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 86616446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).