tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

C31H41N3O4S — CID 144717600

IUPACtert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCC(=O)OC(C)(C)C.CCCC1(CC)CN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NC)s2)C1
InChIInChI=1S/C25H29N3O2S.C6H12O2/c1-4-15-25(5-2)16-28(17-25)24-27-21(22(31-24)23(29)26-3)18-11-13-20(14-12-18)30-19-9-7-6-8-10-19;1-5(7)8-6(2,3)4/h6-14H,4-5,15-17H2,1-3H3,(H,26,29);1-4H3
InChIKeyUZIROOQGAVUBBX-UHFFFAOYSA-N
MW551.75 g/mol
LogP7.33
Rot. Bonds8

About tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide

tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 144717600) has the molecular formula C31H41N3O4S and a molecular weight of 551.75 g/mol. Its IUPAC name is tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Nametert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
PubChem CID144717600
Molecular FormulaC31H41N3O4S
Molecular Weight551.75 g/mol
Exact Mass551.28
IUPAC Nametert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide
SMILESCC(=O)OC(C)(C)C.CCCC1(CC)CN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NC)s2)C1
InChIInChI=1S/C25H29N3O2S.C6H12O2/c1-4-15-25(5-2)16-28(17-25)24-27-21(22(31-24)23(29)26-3)18-11-13-20(14-12-18)30-19-9-7-6-8-10-19;1-5(7)8-6(2,3)4/h6-14H,4-5,15-17H2,1-3H3,(H,26,29);1-4H3
InChIKeyUZIROOQGAVUBBX-UHFFFAOYSA-N
XLogP7.33
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.75
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide (CID 144717600) is tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is CC(=O)OC(C)(C)C.CCCC1(CC)CN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(=O)NC)s2)C1.
What is the InChIKey of tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UZIROOQGAVUBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S.C6H12O2/c1-4-15-25(5-2)16-28(17-25)24-27-21(22(31-24)23(29)26-3)18-11-13-20(14-12-18)30-19-9-7-6-8-10-19;1-5(7)8-6(2,3)4/h6-14H,4-5,15-17H2,1-3H3,(H,26,29);1-4H3.
What are the key properties of tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide?
tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 551.75 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl acetate;2-(3-ethyl-3-propylazetidin-1-yl)-N-methyl-4-(4-phenoxyphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 144717600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).