tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate

C19H22N4O3S2 — CID 86905062

IUPACtert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate
SMILESCc1nc(-c2ccsc2)sc1-c1nc(C2(NC(=O)OC(C)(C)C)CCC2)no1
InChIInChI=1S/C19H22N4O3S2/c1-11-13(28-15(20-11)12-6-9-27-10-12)14-21-16(23-26-14)19(7-5-8-19)22-17(24)25-18(2,3)4/h6,9-10H,5,7-8H2,1-4H3,(H,22,24)
InChIKeyXMEQDNHEZYAQBB-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate

tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate (PubChem CID 86905062) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate
PubChem CID86905062
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Nametert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate
SMILESCc1nc(-c2ccsc2)sc1-c1nc(C2(NC(=O)OC(C)(C)C)CCC2)no1
InChIInChI=1S/C19H22N4O3S2/c1-11-13(28-15(20-11)12-6-9-27-10-12)14-21-16(23-26-14)19(7-5-8-19)22-17(24)25-18(2,3)4/h6,9-10H,5,7-8H2,1-4H3,(H,22,24)
InChIKeyXMEQDNHEZYAQBB-UHFFFAOYSA-N
XLogP5.13
TPSA90.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate (CID 86905062) is tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate is Cc1nc(-c2ccsc2)sc1-c1nc(C2(NC(=O)OC(C)(C)C)CCC2)no1.
What is the InChIKey of tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate?
The InChIKey is XMEQDNHEZYAQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-11-13(28-15(20-11)12-6-9-27-10-12)14-21-16(23-26-14)19(7-5-8-19)22-17(24)25-18(2,3)4/h6,9-10H,5,7-8H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate?
tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate has a molecular weight of 418.54 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(4-methyl-2-thiophen-3-yl-1,3-thiazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]carbamate is sourced from PubChem (CID 86905062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).